REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2kce_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKQYLELMQK VLDEGTQKND RTGTGTLSIF GHQMRFNLQD GFPLVTTKRC DATA SEQUENCE HLRSIIHELL WFLQGDTNIA YLHENNVTIW DEWADENGDL GPVYGKQWRA DATA SEQUENCE WPTPDGRHID QITTVLNQLK NDPDSRRIIV SAWNVGELDK MALAPCHAFF DATA SEQUENCE QFYVADGKLS CQLYQRSCDV FLGLPFNIAS YALLVHMMAQ QCDLEVGDFV DATA SEQUENCE WTGGDTHLYS NHMDQTHLQL SREPRPLPKL IIKRKPESIF DYRFEDFEIE DATA SEQUENCE GYDPHPGIKA PVAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.407 176.300 0.179 0.000 1.140 1 M CA 0.000 55.392 55.300 0.153 0.000 0.988 1 M CB 0.000 32.714 32.600 0.189 0.000 1.302 2 K N 3.258 123.739 120.400 0.136 0.000 2.034 2 K HA -0.477 nan 4.320 nan 0.000 0.214 2 K C 1.578 178.235 176.600 0.094 0.000 1.051 2 K CA 4.128 60.473 56.287 0.096 0.000 0.931 2 K CB -0.013 32.528 32.500 0.069 0.000 0.715 2 K HN 0.570 8.897 8.250 0.128 0.000 0.446 3 Q N -2.705 117.163 119.800 0.113 0.000 2.084 3 Q HA -0.214 nan 4.340 nan 0.000 0.202 3 Q C 2.243 178.313 176.000 0.117 0.000 0.978 3 Q CA 3.129 58.979 55.803 0.078 0.000 0.844 3 Q CB -0.679 28.047 28.738 -0.022 0.000 0.898 3 Q HN 0.348 8.701 8.270 0.137 0.000 0.426 4 Y N 0.188 120.534 120.300 0.076 0.000 2.181 4 Y HA -0.333 nan 4.550 nan 0.000 0.288 4 Y C 1.159 177.044 175.900 -0.025 0.000 1.146 4 Y CA 3.119 61.223 58.100 0.007 0.000 1.164 4 Y CB -0.269 38.186 38.460 -0.008 0.000 0.982 4 Y HN -0.306 8.187 8.280 0.354 0.000 0.515 5 L N -2.503 118.718 121.223 -0.004 0.000 2.141 5 L HA -0.469 nan 4.340 nan 0.000 0.209 5 L C 1.962 178.767 176.870 -0.109 0.000 1.094 5 L CA 2.877 57.669 54.840 -0.079 0.000 0.763 5 L CB -0.480 41.602 42.059 0.039 0.000 0.908 5 L HN -0.020 8.300 8.230 0.151 0.000 0.437 6 E N 0.347 120.511 120.200 -0.060 0.000 2.077 6 E HA -0.356 nan 4.350 nan 0.000 0.193 6 E C 2.580 179.117 176.600 -0.103 0.000 0.989 6 E CA 3.326 59.697 56.400 -0.048 0.000 0.800 6 E CB 0.056 29.756 29.700 -0.001 0.000 0.746 6 E HN -0.375 7.968 8.360 -0.013 0.009 0.452 7 L N 0.022 121.138 121.223 -0.178 0.000 2.027 7 L HA -0.265 nan 4.340 nan 0.000 0.206 7 L C 1.441 178.132 176.870 -0.298 0.000 1.074 7 L CA 3.095 57.746 54.840 -0.315 0.000 0.745 7 L CB -0.183 41.636 42.059 -0.400 0.000 0.898 7 L HN -0.272 7.864 8.230 -0.157 0.000 0.433 8 M N -1.279 118.115 119.600 -0.343 0.000 2.106 8 M HA -0.594 nan 4.480 nan 0.000 0.259 8 M C 2.067 178.279 176.300 -0.145 0.000 1.068 8 M CA 4.060 59.194 55.300 -0.276 0.000 1.100 8 M CB -0.297 32.098 32.600 -0.342 0.000 1.351 8 M HN -0.295 7.739 8.290 -0.426 0.000 0.404 9 Q N -1.659 118.075 119.800 -0.110 0.000 2.119 9 Q HA -0.294 nan 4.340 nan 0.000 0.201 9 Q C 1.869 177.839 176.000 -0.050 0.000 0.972 9 Q CA 2.909 58.681 55.803 -0.052 0.000 0.847 9 Q CB -0.450 28.269 28.738 -0.031 0.000 0.903 9 Q HN -0.059 8.134 8.270 -0.127 0.000 0.433 10 K N 0.255 120.609 120.400 -0.078 0.000 2.063 10 K HA -0.330 nan 4.320 nan 0.000 0.208 10 K C 2.277 178.840 176.600 -0.063 0.000 1.048 10 K CA 3.512 59.758 56.287 -0.067 0.000 0.928 10 K CB -0.082 32.356 32.500 -0.102 0.000 0.713 10 K HN -0.483 7.629 8.250 -0.104 0.076 0.442 11 V N -0.548 119.312 119.914 -0.089 0.000 2.407 11 V HA -0.354 nan 4.120 nan 0.000 0.248 11 V C 2.545 178.621 176.094 -0.029 0.000 1.055 11 V CA 4.120 66.385 62.300 -0.058 0.000 1.049 11 V CB -0.817 30.962 31.823 -0.073 0.000 0.662 11 V HN -0.098 8.014 8.190 -0.130 0.000 0.455 12 L N -1.221 119.985 121.223 -0.027 0.000 2.072 12 L HA -0.366 nan 4.340 nan 0.000 0.205 12 L C 1.710 178.588 176.870 0.012 0.000 1.079 12 L CA 3.059 57.899 54.840 -0.000 0.000 0.752 12 L CB -0.462 41.608 42.059 0.019 0.000 0.906 12 L HN -0.542 7.662 8.230 -0.044 0.000 0.436 13 D N -1.576 118.828 120.400 0.006 0.000 2.194 13 D HA -0.092 nan 4.640 nan 0.000 0.204 13 D C 1.439 177.745 176.300 0.009 0.000 0.964 13 D CA 2.593 56.599 54.000 0.011 0.000 0.846 13 D CB 0.121 40.925 40.800 0.008 0.000 0.962 13 D HN -0.208 8.159 8.370 -0.004 0.000 0.490 14 E N -2.162 118.041 120.200 0.005 0.000 2.434 14 E HA 0.182 nan 4.350 nan 0.000 0.207 14 E C 0.289 176.897 176.600 0.013 0.000 0.929 14 E CA -0.173 56.233 56.400 0.011 0.000 1.001 14 E CB 1.840 31.547 29.700 0.012 0.000 1.016 14 E HN -0.183 8.149 8.360 -0.002 0.027 0.502 15 G N -0.801 108.004 108.800 0.009 0.000 2.491 15 G HA2 -0.111 nan 3.960 nan 0.000 0.238 15 G HA3 -0.111 nan 3.960 nan 0.000 0.238 15 G C -0.083 174.823 174.900 0.010 0.000 1.277 15 G CA 0.008 45.115 45.100 0.012 0.000 0.851 15 G HN -0.519 7.682 8.290 0.003 0.091 0.573 16 T N 3.712 118.272 114.554 0.011 0.000 2.875 16 T HA 0.160 nan 4.350 nan 0.000 0.284 16 T C -0.302 174.394 174.700 -0.006 0.000 0.995 16 T CA 0.062 62.164 62.100 0.003 0.000 1.060 16 T CB 1.618 70.488 68.868 0.003 0.000 0.967 16 T HN -0.080 8.170 8.240 0.018 0.000 0.476 17 Q N 3.730 123.524 119.800 -0.009 0.000 2.304 17 Q HA 0.193 nan 4.340 nan 0.000 0.260 17 Q C -1.001 174.986 176.000 -0.023 0.000 0.965 17 Q CA 0.654 56.447 55.803 -0.016 0.000 0.898 17 Q CB 0.737 29.470 28.738 -0.009 0.000 1.196 17 Q HN 0.304 8.571 8.270 -0.005 0.000 0.402 18 K N 3.727 124.105 120.400 -0.036 0.000 2.378 18 K HA 0.256 nan 4.320 nan 0.000 0.252 18 K C -1.510 175.067 176.600 -0.038 0.000 0.931 18 K CA -2.041 54.221 56.287 -0.042 0.000 0.794 18 K CB 2.840 35.301 32.500 -0.065 0.000 1.181 18 K HN 0.207 8.429 8.250 -0.045 0.000 0.425 19 N N 2.881 121.567 118.700 -0.022 0.000 2.488 19 N HA 0.043 nan 4.740 nan 0.000 0.274 19 N C -0.624 174.879 175.510 -0.010 0.000 1.111 19 N CA 0.135 53.181 53.050 -0.007 0.000 0.974 19 N CB 0.794 39.282 38.487 0.002 0.000 1.089 19 N HN 0.313 8.680 8.380 -0.021 0.000 0.465 20 D N 3.312 123.715 120.400 0.006 0.000 2.592 20 D HA 0.193 nan 4.640 nan 0.000 0.259 20 D C -0.366 175.964 176.300 0.051 0.000 1.144 20 D CA -0.876 53.128 54.000 0.007 0.000 1.080 20 D CB 2.158 42.950 40.800 -0.014 0.000 1.225 20 D HN 0.104 8.492 8.370 0.030 0.000 0.619 21 R N -2.767 117.775 120.500 0.070 0.000 2.115 21 R HA -0.075 nan 4.340 nan 0.000 0.230 21 R C 0.456 176.812 176.300 0.093 0.000 1.111 21 R CA 1.185 57.334 56.100 0.082 0.000 0.976 21 R CB -0.072 30.287 30.300 0.097 0.000 0.870 21 R HN 0.180 8.488 8.270 0.063 0.000 0.445 22 T N 3.035 117.662 114.554 0.122 0.000 2.884 22 T HA 0.046 nan 4.350 nan 0.000 0.298 22 T C 0.546 175.298 174.700 0.087 0.000 0.998 22 T CA -0.083 62.080 62.100 0.105 0.000 1.124 22 T CB 0.564 69.501 68.868 0.115 0.000 0.931 22 T HN -0.516 7.990 8.240 0.153 -0.175 0.531 23 G N 4.292 113.126 108.800 0.057 0.000 3.375 23 G HA2 0.080 nan 3.960 nan 0.000 0.247 23 G HA3 0.080 nan 3.960 nan 0.000 0.247 23 G C -0.113 174.819 174.900 0.053 0.000 1.343 23 G CA 0.193 45.322 45.100 0.049 0.000 1.368 23 G HN 0.184 8.500 8.290 0.045 0.000 0.549 24 T N 1.185 115.791 114.554 0.087 0.000 2.901 24 T HA 0.062 nan 4.350 nan 0.000 0.252 24 T C -0.258 174.502 174.700 0.099 0.000 1.035 24 T CA 2.269 64.425 62.100 0.095 0.000 1.142 24 T CB 1.064 70.007 68.868 0.125 0.000 0.869 24 T HN -0.286 8.069 8.240 0.122 -0.042 0.442 25 G N 1.208 110.074 108.800 0.110 0.000 2.906 25 G HA2 -0.261 nan 3.960 nan 0.000 0.686 25 G HA3 -0.261 nan 3.960 nan 0.000 0.686 25 G C -2.575 172.318 174.900 -0.011 0.000 1.170 25 G CA -0.318 44.803 45.100 0.035 0.000 0.775 25 G HN -0.267 8.448 8.290 0.162 -0.328 0.630 26 T N -2.510 111.982 114.554 -0.104 0.000 2.883 26 T HA 0.915 nan 4.350 nan 0.000 0.296 26 T C -1.285 173.357 174.700 -0.096 0.000 1.117 26 T CA -2.138 59.844 62.100 -0.195 0.000 1.006 26 T CB 3.574 72.202 68.868 -0.401 0.000 1.191 26 T HN 0.224 8.414 8.240 -0.084 0.000 0.508 27 L N 1.306 122.488 121.223 -0.068 0.000 2.287 27 L HA 0.778 nan 4.340 nan 0.000 0.287 27 L C -1.579 175.291 176.870 -0.000 0.000 1.022 27 L CA -1.037 53.787 54.840 -0.026 0.000 0.814 27 L CB 1.729 43.779 42.059 -0.015 0.000 1.217 27 L HN 0.518 8.700 8.230 -0.079 0.000 0.420 28 S N 2.738 118.449 115.700 0.018 0.000 2.599 28 S HA 0.911 nan 4.470 nan 0.000 0.287 28 S C -1.564 173.079 174.600 0.071 0.000 1.105 28 S CA -1.773 56.468 58.200 0.067 0.000 0.899 28 S CB 2.724 65.986 63.200 0.102 0.000 1.100 28 S HN 0.617 8.930 8.310 0.005 0.000 0.482 29 I N -5.705 114.924 120.570 0.098 0.000 3.067 29 I HA 0.783 nan 4.170 nan 0.000 0.312 29 I C -2.216 174.031 176.117 0.217 0.000 1.073 29 I CA -1.997 59.375 61.300 0.120 0.000 1.016 29 I CB 3.764 41.804 38.000 0.067 0.000 1.227 29 I HN 0.316 8.589 8.210 0.106 0.000 0.456 30 F N 2.493 122.466 119.950 0.039 0.000 2.536 30 F HA 0.411 nan 4.527 nan 0.000 0.322 30 F C -0.655 175.167 175.800 0.037 0.000 1.144 30 F CA -1.346 56.676 58.000 0.036 0.000 0.924 30 F CB 1.908 40.923 39.000 0.025 0.000 1.181 30 F HN 0.009 8.458 8.300 0.249 0.000 0.438 31 G N 9.678 118.192 108.800 -0.476 0.000 3.405 31 G HA2 -0.301 nan 3.960 nan 0.000 0.676 31 G HA3 -0.301 nan 3.960 nan 0.000 0.676 31 G C -2.816 172.030 174.900 -0.090 0.000 1.039 31 G CA 0.142 44.988 45.100 -0.422 0.000 0.855 31 G HN 0.150 8.177 8.290 -0.439 0.000 0.443 32 H N 1.973 120.918 119.070 -0.208 0.000 3.085 32 H HA 0.249 nan 4.556 nan 0.000 0.356 32 H C -2.960 172.328 175.328 -0.066 0.000 1.178 32 H CA -0.596 55.422 56.048 -0.049 0.000 1.214 32 H CB 3.726 33.565 29.762 0.127 0.000 1.881 32 H HN -0.358 7.781 8.280 -0.236 0.000 0.538 33 Q N 5.148 124.600 119.800 -0.579 0.000 2.397 33 Q HA 0.774 nan 4.340 nan 0.000 0.275 33 Q C -2.178 173.653 176.000 -0.281 0.000 1.090 33 Q CA -1.636 53.980 55.803 -0.311 0.000 0.809 33 Q CB 4.182 32.748 28.738 -0.286 0.000 1.362 33 Q HN 0.171 7.885 8.270 -0.925 0.000 0.431 34 M N 4.192 123.746 119.600 -0.076 0.000 2.433 34 M HA 0.377 nan 4.480 nan 0.000 0.290 34 M C -2.973 173.107 176.300 -0.367 0.000 1.173 34 M CA -0.111 55.077 55.300 -0.187 0.000 0.905 34 M CB 4.425 37.061 32.600 0.059 0.000 1.692 34 M HN 0.684 8.962 8.290 -0.019 0.000 0.462 35 R N 3.360 123.516 120.500 -0.574 0.000 2.561 35 R HA 0.656 nan 4.340 nan 0.000 0.297 35 R C -1.308 174.625 176.300 -0.612 0.000 0.969 35 R CA -0.736 55.101 56.100 -0.439 0.000 0.879 35 R CB 2.832 32.979 30.300 -0.256 0.000 1.178 35 R HN 0.295 8.190 8.270 -0.624 0.000 0.445 36 F N 5.607 125.571 119.950 0.023 0.000 2.477 36 F HA 0.174 nan 4.527 nan 0.000 0.335 36 F C -1.373 174.473 175.800 0.076 0.000 1.130 36 F CA -1.403 56.638 58.000 0.070 0.000 0.948 36 F CB 2.624 41.706 39.000 0.137 0.000 1.154 36 F HN 0.924 9.179 8.300 0.105 0.108 0.439 37 N N 4.498 123.319 118.700 0.203 0.000 2.408 37 N HA 0.214 nan 4.740 nan 0.000 0.257 37 N C 0.540 176.152 175.510 0.170 0.000 1.064 37 N CA -0.752 52.388 53.050 0.149 0.000 0.952 37 N CB 0.540 39.083 38.487 0.093 0.000 1.093 37 N HN 0.489 8.984 8.380 0.191 0.000 0.490 38 L N 5.765 127.088 121.223 0.166 0.000 2.478 38 L HA -0.048 nan 4.340 nan 0.000 0.223 38 L C 1.864 178.830 176.870 0.160 0.000 1.140 38 L CA 0.986 55.929 54.840 0.172 0.000 0.842 38 L CB -0.729 41.422 42.059 0.154 0.000 0.953 38 L HN 0.761 9.085 8.230 0.157 0.000 0.452 39 Q N -0.609 119.263 119.800 0.120 0.000 2.167 39 Q HA -0.230 nan 4.340 nan 0.000 0.202 39 Q C 1.111 177.175 176.000 0.106 0.000 0.970 39 Q CA 2.362 58.227 55.803 0.104 0.000 0.855 39 Q CB -0.155 28.630 28.738 0.079 0.000 0.911 39 Q HN -0.145 8.441 8.270 0.111 -0.250 0.438 40 D N -3.594 116.870 120.400 0.107 0.000 2.347 40 D HA 0.018 nan 4.640 nan 0.000 0.215 40 D C -0.557 175.807 176.300 0.106 0.000 0.976 40 D CA 0.896 54.954 54.000 0.097 0.000 0.884 40 D CB 0.894 41.751 40.800 0.094 0.000 0.915 40 D HN -0.556 7.856 8.370 0.114 0.026 0.526 41 G N -4.110 104.766 108.800 0.128 0.000 2.312 41 G HA2 -0.203 nan 3.960 nan 0.000 0.347 41 G HA3 -0.203 nan 3.960 nan 0.000 0.347 41 G C -2.105 172.881 174.900 0.143 0.000 1.564 41 G CA -0.497 44.683 45.100 0.133 0.000 0.981 41 G HN -1.050 7.293 8.290 0.144 0.033 0.678 42 F N 2.288 122.224 119.950 -0.025 0.000 2.543 42 F HA 0.141 nan 4.527 nan 0.000 0.375 42 F C -1.088 174.631 175.800 -0.134 0.000 1.075 42 F CA -2.011 55.930 58.000 -0.099 0.000 1.225 42 F CB 1.154 40.031 39.000 -0.204 0.000 1.099 42 F HN 0.221 8.664 8.300 0.239 0.000 0.561 43 P HA 0.011 nan 4.420 nan 0.000 0.231 43 P C -2.182 174.756 177.300 -0.603 0.000 1.811 43 P CA -0.537 62.221 63.100 -0.571 0.000 1.051 43 P CB -1.232 30.021 31.700 -0.744 0.000 1.951 44 L N 2.008 123.037 121.223 -0.323 0.000 2.287 44 L HA 0.112 nan 4.340 nan 0.000 0.287 44 L C -0.857 175.902 176.870 -0.185 0.000 1.022 44 L CA -1.154 53.518 54.840 -0.281 0.000 0.814 44 L CB 1.858 43.736 42.059 -0.301 0.000 1.217 44 L HN -0.580 7.509 8.230 -0.173 0.037 0.420 45 V N 6.456 126.227 119.914 -0.238 0.000 2.644 45 V HA -0.103 nan 4.120 nan 0.000 0.305 45 V C 1.233 177.356 176.094 0.048 0.000 1.053 45 V CA 1.195 63.380 62.300 -0.191 0.000 1.186 45 V CB 0.341 31.905 31.823 -0.432 0.000 0.895 45 V HN 0.350 8.346 8.190 -0.325 0.000 0.490 46 T N 1.657 116.264 114.554 0.088 0.000 3.037 46 T HA 0.012 nan 4.350 nan 0.000 0.251 46 T C 0.817 175.592 174.700 0.126 0.000 1.079 46 T CA 1.982 64.167 62.100 0.142 0.000 1.067 46 T CB 0.066 69.021 68.868 0.144 0.000 0.948 46 T HN 0.416 8.686 8.240 0.050 0.000 0.496 47 T N -2.570 112.009 114.554 0.041 0.000 3.148 47 T HA -0.095 nan 4.350 nan 0.000 0.253 47 T C -1.196 173.471 174.700 -0.055 0.000 1.134 47 T CA 0.965 63.017 62.100 -0.081 0.000 1.051 47 T CB -0.951 67.840 68.868 -0.128 0.000 0.959 47 T HN 0.100 8.338 8.240 -0.003 0.000 0.525 48 K N -0.282 120.107 120.400 -0.019 0.000 2.557 48 K HA 0.257 nan 4.320 nan 0.000 0.261 48 K C -2.463 174.116 176.600 -0.035 0.000 0.932 48 K CA -1.202 55.072 56.287 -0.022 0.000 0.829 48 K CB 3.140 35.598 32.500 -0.070 0.000 1.358 48 K HN -0.893 7.286 8.250 -0.017 0.061 0.430 49 R N 3.997 124.463 120.500 -0.057 0.000 2.370 49 R HA -0.043 nan 4.340 nan 0.000 0.309 49 R C -0.451 175.731 176.300 -0.198 0.000 1.059 49 R CA 0.598 56.639 56.100 -0.098 0.000 0.981 49 R CB 0.225 30.445 30.300 -0.134 0.000 0.972 49 R HN -0.181 8.027 8.270 -0.034 0.041 0.437 50 C N 7.161 126.408 119.300 -0.088 0.000 2.364 50 C HA 0.237 nan 4.460 nan 0.000 0.356 50 C C -0.087 174.717 174.990 -0.309 0.000 1.201 50 C CA -1.364 57.517 59.018 -0.228 0.000 2.227 50 C CB 1.166 28.826 27.740 -0.133 0.000 2.387 50 C HN 0.285 8.637 8.230 0.203 0.000 0.546 51 H N 2.746 121.840 119.070 0.039 0.000 2.685 51 H HA 0.118 nan 4.556 nan 0.000 0.286 51 H C -0.064 175.225 175.328 -0.064 0.000 1.102 51 H CA -0.855 55.215 56.048 0.038 0.000 1.254 51 H CB -0.037 29.776 29.762 0.084 0.000 1.397 51 H HN 0.386 8.680 8.280 0.023 0.000 0.473 52 L N 5.056 126.265 121.223 -0.024 0.000 2.275 52 L HA -0.234 nan 4.340 nan 0.000 0.215 52 L C 0.283 177.155 176.870 0.004 0.000 1.119 52 L CA 1.811 56.580 54.840 -0.118 0.000 0.790 52 L CB 0.209 42.164 42.059 -0.173 0.000 0.919 52 L HN 0.362 8.591 8.230 -0.002 0.000 0.443 53 R N -1.313 119.279 120.500 0.155 0.000 2.096 53 R HA -0.377 nan 4.340 nan 0.000 0.235 53 R C 1.802 178.205 176.300 0.173 0.000 1.127 53 R CA 3.605 59.848 56.100 0.238 0.000 0.968 53 R CB -0.634 29.726 30.300 0.100 0.000 0.861 53 R HN 0.312 8.641 8.270 0.155 0.034 0.440 54 S N -0.163 115.609 115.700 0.121 0.000 2.368 54 S HA -0.261 nan 4.470 nan 0.000 0.224 54 S C 2.046 176.700 174.600 0.090 0.000 1.029 54 S CA 3.193 61.501 58.200 0.180 0.000 0.988 54 S CB -0.321 63.086 63.200 0.346 0.000 0.838 54 S HN -0.519 7.865 8.310 0.122 0.000 0.462 55 I N 2.314 122.720 120.570 -0.272 0.000 2.179 55 I HA -0.512 nan 4.170 nan 0.000 0.242 55 I C 1.510 177.494 176.117 -0.221 0.000 1.088 55 I CA 4.113 65.114 61.300 -0.497 0.000 1.357 55 I CB -0.176 37.418 38.000 -0.677 0.000 1.051 55 I HN -0.982 6.980 8.210 -0.286 0.077 0.409 56 I N -0.791 119.679 120.570 -0.167 0.000 2.179 56 I HA -0.658 nan 4.170 nan 0.000 0.242 56 I C 1.879 177.958 176.117 -0.064 0.000 1.088 56 I CA 4.678 65.867 61.300 -0.184 0.000 1.357 56 I CB -0.276 37.648 38.000 -0.127 0.000 1.051 56 I HN 0.115 8.244 8.210 -0.134 0.000 0.409 57 H N -1.055 118.085 119.070 0.117 0.000 2.421 57 H HA -0.367 nan 4.556 nan 0.000 0.298 57 H C 2.429 177.880 175.328 0.205 0.000 1.087 57 H CA 4.425 60.592 56.048 0.198 0.000 1.330 57 H CB -0.168 29.632 29.762 0.065 0.000 1.388 57 H HN -0.364 7.985 8.280 0.116 0.000 0.526 58 E N 0.479 120.780 120.200 0.168 0.000 2.051 58 E HA -0.374 nan 4.350 nan 0.000 0.192 58 E C 2.082 178.491 176.600 -0.318 0.000 0.991 58 E CA 2.935 59.336 56.400 0.002 0.000 0.799 58 E CB 0.118 29.836 29.700 0.030 0.000 0.748 58 E HN -0.381 8.071 8.360 0.153 0.000 0.449 59 L N 0.094 121.178 121.223 -0.232 0.000 2.046 59 L HA -0.304 nan 4.340 nan 0.000 0.208 59 L C 1.781 178.676 176.870 0.042 0.000 1.077 59 L CA 3.218 57.980 54.840 -0.131 0.000 0.747 59 L CB -0.102 41.904 42.059 -0.090 0.000 0.896 59 L HN -0.405 7.739 8.230 -0.142 0.000 0.432 60 L N -2.732 118.545 121.223 0.091 0.000 2.141 60 L HA -0.380 nan 4.340 nan 0.000 0.209 60 L C 2.045 178.988 176.870 0.122 0.000 1.094 60 L CA 2.916 57.856 54.840 0.167 0.000 0.763 60 L CB -0.633 41.567 42.059 0.234 0.000 0.908 60 L HN -0.095 8.176 8.230 0.069 0.000 0.437 61 W N 0.565 121.798 121.300 -0.110 0.000 2.358 61 W HA -0.404 nan 4.660 nan 0.000 0.303 61 W C 1.618 178.104 176.519 -0.056 0.000 1.208 61 W CA 4.098 61.314 57.345 -0.215 0.000 1.274 61 W CB -0.196 29.227 29.460 -0.061 0.000 1.138 61 W HN 0.094 8.278 8.180 0.313 0.184 0.515 62 F N -2.057 117.812 119.950 -0.134 0.000 2.102 62 F HA -0.359 nan 4.527 nan 0.000 0.298 62 F C 2.943 178.664 175.800 -0.132 0.000 1.105 62 F CA 2.185 59.928 58.000 -0.428 0.000 1.239 62 F CB -0.698 37.900 39.000 -0.671 0.000 0.991 62 F HN -0.023 8.138 8.300 -0.084 0.088 0.474 63 L N -2.466 118.962 121.223 0.342 0.000 2.456 63 L HA -0.330 nan 4.340 nan 0.000 0.224 63 L C 1.669 178.750 176.870 0.351 0.000 1.148 63 L CA 2.609 57.739 54.840 0.483 0.000 0.825 63 L CB -0.727 41.627 42.059 0.493 0.000 0.937 63 L HN 0.036 8.456 8.230 0.316 0.000 0.450 64 Q N -3.179 116.695 119.800 0.125 0.000 2.425 64 Q HA -0.028 nan 4.340 nan 0.000 0.204 64 Q C 1.153 177.104 176.000 -0.082 0.000 0.933 64 Q CA -0.920 54.884 55.803 0.002 0.000 0.939 64 Q CB -0.381 28.311 28.738 -0.076 0.000 1.044 64 Q HN -0.550 7.631 8.270 0.072 0.133 0.513 65 G N -0.001 108.744 108.800 -0.092 0.000 2.147 65 G HA2 -0.409 nan 3.960 nan 0.000 0.244 65 G HA3 -0.409 nan 3.960 nan 0.000 0.244 65 G C -0.892 173.876 174.900 -0.220 0.000 1.005 65 G CA 0.409 45.431 45.100 -0.129 0.000 0.713 65 G HN -0.328 7.760 8.290 -0.052 0.171 0.515 66 D N 0.098 120.285 120.400 -0.356 0.000 2.177 66 D HA 0.196 nan 4.640 nan 0.000 0.247 66 D C -0.617 175.289 176.300 -0.657 0.000 1.063 66 D CA -1.212 52.574 54.000 -0.357 0.000 0.867 66 D CB 2.251 42.928 40.800 -0.205 0.000 1.168 66 D HN -0.780 7.322 8.370 -0.421 0.015 0.445 67 T N -2.684 111.715 114.554 -0.259 0.000 3.132 67 T HA 0.143 nan 4.350 nan 0.000 0.274 67 T C -0.615 174.245 174.700 0.266 0.000 1.011 67 T CA -1.538 60.471 62.100 -0.152 0.000 0.899 67 T CB -0.128 68.643 68.868 -0.162 0.000 1.089 67 T HN 0.204 8.370 8.240 -0.123 0.000 0.543 68 N N 1.399 120.336 118.700 0.396 0.000 2.400 68 N HA 0.490 nan 4.740 nan 0.000 0.288 68 N C 0.866 176.598 175.510 0.370 0.000 1.024 68 N CA -1.438 51.805 53.050 0.322 0.000 0.894 68 N CB 2.844 41.448 38.487 0.195 0.000 1.173 68 N HN -0.620 8.260 8.380 0.407 -0.255 0.487 69 I N 0.273 120.905 120.570 0.104 0.000 3.176 69 I HA -0.096 nan 4.170 nan 0.000 0.275 69 I C 0.426 176.383 176.117 -0.265 0.000 1.298 69 I CA 1.642 62.806 61.300 -0.228 0.000 1.445 69 I CB -0.960 36.829 38.000 -0.351 0.000 1.075 69 I HN 0.590 8.861 8.210 0.102 0.000 0.482 70 A N 2.009 124.801 122.820 -0.046 0.000 1.881 70 A HA -0.459 nan 4.320 nan 0.000 0.219 70 A C 1.199 178.803 177.584 0.034 0.000 1.215 70 A CA 3.374 55.428 52.037 0.029 0.000 0.648 70 A CB -1.522 17.538 19.000 0.100 0.000 0.832 70 A HN 0.482 8.992 8.150 0.030 -0.341 0.455 71 Y N -1.653 118.642 120.300 -0.009 0.000 2.151 71 Y HA -0.414 nan 4.550 nan 0.000 0.284 71 Y C 1.576 177.395 175.900 -0.135 0.000 1.166 71 Y CA 3.425 61.520 58.100 -0.007 0.000 1.163 71 Y CB -0.173 38.368 38.460 0.135 0.000 0.974 71 Y HN -0.369 8.080 8.280 0.282 0.000 0.511 72 L N -2.988 118.027 121.223 -0.346 0.000 2.093 72 L HA -0.551 nan 4.340 nan 0.000 0.208 72 L C 2.373 179.058 176.870 -0.308 0.000 1.085 72 L CA 2.957 57.528 54.840 -0.449 0.000 0.755 72 L CB -0.629 41.126 42.059 -0.507 0.000 0.904 72 L HN -0.507 7.423 8.230 -0.296 0.122 0.435 73 H N -0.534 118.380 119.070 -0.259 0.000 2.353 73 H HA -0.353 nan 4.556 nan 0.000 0.300 73 H C 2.874 178.061 175.328 -0.235 0.000 1.090 73 H CA 2.978 58.906 56.048 -0.200 0.000 1.327 73 H CB 0.030 29.721 29.762 -0.119 0.000 1.383 73 H HN 0.128 8.167 8.280 -0.245 0.095 0.508 74 E N 0.863 120.984 120.200 -0.131 0.000 2.209 74 E HA -0.266 nan 4.350 nan 0.000 0.196 74 E C 0.470 176.889 176.600 -0.301 0.000 0.993 74 E CA 2.809 59.098 56.400 -0.185 0.000 0.819 74 E CB -0.199 29.396 29.700 -0.174 0.000 0.745 74 E HN 0.083 8.276 8.360 -0.132 0.088 0.477 75 N N -3.329 115.086 118.700 -0.476 0.000 2.238 75 N HA 0.110 nan 4.740 nan 0.000 0.222 75 N C -1.748 173.486 175.510 -0.460 0.000 1.133 75 N CA -0.518 52.169 53.050 -0.605 0.000 0.854 75 N CB 0.291 38.066 38.487 -1.186 0.000 1.041 75 N HN -0.857 7.080 8.380 -0.535 0.122 0.510 76 N N -1.590 116.941 118.700 -0.282 0.000 2.705 76 N HA -0.446 nan 4.740 nan 0.000 0.255 76 N C -1.455 173.965 175.510 -0.151 0.000 1.008 76 N CA 1.514 54.456 53.050 -0.181 0.000 0.742 76 N CB -0.851 37.536 38.487 -0.168 0.000 0.906 76 N HN -0.050 7.965 8.380 -0.251 0.215 0.541 77 V N -1.048 118.784 119.914 -0.138 0.000 2.384 77 V HA 0.168 nan 4.120 nan 0.000 0.287 77 V C -0.478 175.609 176.094 -0.011 0.000 1.020 77 V CA -0.724 61.521 62.300 -0.091 0.000 0.850 77 V CB 0.809 32.554 31.823 -0.129 0.000 0.987 77 V HN 0.012 7.992 8.190 -0.152 0.118 0.436 78 T N 6.391 120.944 114.554 -0.000 0.000 3.054 78 T HA 0.376 nan 4.350 nan 0.000 0.255 78 T C 1.771 176.481 174.700 0.017 0.000 1.035 78 T CA 1.046 63.172 62.100 0.043 0.000 0.941 78 T CB -0.158 68.715 68.868 0.009 0.000 1.026 78 T HN 0.368 8.593 8.240 -0.026 0.000 0.533 79 I N -3.279 117.269 120.570 -0.038 0.000 2.423 79 I HA -0.227 nan 4.170 nan 0.000 0.254 79 I C 0.220 176.242 176.117 -0.158 0.000 1.151 79 I CA 2.750 63.958 61.300 -0.153 0.000 1.421 79 I CB -0.415 37.395 38.000 -0.317 0.000 1.079 79 I HN -0.218 7.975 8.210 -0.029 0.000 0.431 80 W N -2.350 119.006 121.300 0.094 0.000 3.220 80 W HA 0.196 nan 4.660 nan 0.000 0.328 80 W C 0.605 177.290 176.519 0.276 0.000 1.205 80 W CA -0.265 57.239 57.345 0.265 0.000 1.773 80 W CB 0.986 30.506 29.460 0.100 0.000 1.086 80 W HN -0.558 7.676 8.180 0.152 0.038 0.622 81 D N 0.817 121.370 120.400 0.254 0.000 2.133 81 D HA -0.297 nan 4.640 nan 0.000 0.195 81 D C 2.195 178.505 176.300 0.016 0.000 0.997 81 D CA 3.791 57.870 54.000 0.132 0.000 0.840 81 D CB -0.609 40.248 40.800 0.095 0.000 0.947 81 D HN -0.375 8.039 8.370 0.179 0.063 0.452 82 E N -1.217 118.855 120.200 -0.212 0.000 2.478 82 E HA -0.193 nan 4.350 nan 0.000 0.198 82 E C 0.730 176.824 176.600 -0.844 0.000 1.046 82 E CA 1.661 57.652 56.400 -0.682 0.000 0.870 82 E CB -0.749 28.213 29.700 -1.230 0.000 0.818 82 E HN 0.199 8.461 8.360 -0.131 0.019 0.527 83 W N -3.613 117.791 121.300 0.175 0.000 2.998 83 W HA 0.137 nan 4.660 nan 0.000 0.336 83 W C -0.331 176.300 176.519 0.187 0.000 1.112 83 W CA -0.055 57.420 57.345 0.218 0.000 1.682 83 W CB 0.882 30.573 29.460 0.386 0.000 1.065 83 W HN -0.331 7.905 8.180 0.370 0.166 0.570 84 A N -0.604 122.384 122.820 0.280 0.000 2.304 84 A HA 0.067 nan 4.320 nan 0.000 0.271 84 A C -0.497 177.155 177.584 0.114 0.000 1.091 84 A CA -0.386 51.771 52.037 0.200 0.000 0.812 84 A CB 1.082 20.183 19.000 0.169 0.000 1.056 84 A HN -0.731 7.548 8.150 0.215 0.000 0.489 85 D N 1.691 122.147 120.400 0.094 0.000 2.478 85 D HA 0.013 nan 4.640 nan 0.000 0.274 85 D C 1.311 177.641 176.300 0.050 0.000 1.234 85 D CA -1.298 52.738 54.000 0.061 0.000 1.069 85 D CB 0.165 40.998 40.800 0.054 0.000 1.113 85 D HN 0.007 8.439 8.370 0.103 0.000 0.571 86 E N -1.286 118.936 120.200 0.036 0.000 2.219 86 E HA -0.305 nan 4.350 nan 0.000 0.198 86 E C 0.641 177.265 176.600 0.039 0.000 0.998 86 E CA 3.009 59.428 56.400 0.032 0.000 0.818 86 E CB -0.316 29.398 29.700 0.023 0.000 0.741 86 E HN 0.404 8.783 8.360 0.032 0.000 0.477 87 N N -4.147 114.579 118.700 0.043 0.000 2.270 87 N HA 0.095 nan 4.740 nan 0.000 0.198 87 N C -0.358 175.188 175.510 0.059 0.000 1.117 87 N CA -0.293 52.785 53.050 0.047 0.000 0.845 87 N CB 0.288 38.800 38.487 0.041 0.000 0.980 87 N HN -0.819 7.708 8.380 0.042 -0.122 0.486 88 G N -1.464 107.376 108.800 0.067 0.000 2.179 88 G HA2 -0.419 nan 3.960 nan 0.000 0.260 88 G HA3 -0.419 nan 3.960 nan 0.000 0.260 88 G C -1.348 173.608 174.900 0.094 0.000 0.977 88 G CA 0.196 45.339 45.100 0.071 0.000 0.641 88 G HN 0.275 8.438 8.290 0.064 0.166 0.533 89 D N 0.935 121.389 120.400 0.090 0.000 2.255 89 D HA 0.430 nan 4.640 nan 0.000 0.249 89 D C -0.080 176.285 176.300 0.108 0.000 1.078 89 D CA 1.014 55.070 54.000 0.094 0.000 0.896 89 D CB 1.064 41.900 40.800 0.059 0.000 1.194 89 D HN -0.315 8.312 8.370 0.075 -0.212 0.429 90 L N 0.047 121.333 121.223 0.106 0.000 2.616 90 L HA 0.145 nan 4.340 nan 0.000 0.229 90 L C -0.504 176.373 176.870 0.013 0.000 1.110 90 L CA -0.225 54.670 54.840 0.091 0.000 0.884 90 L CB 0.735 42.834 42.059 0.067 0.000 1.115 90 L HN 0.095 8.393 8.230 0.114 0.000 0.481 91 G N -2.265 106.528 108.800 -0.012 0.000 2.627 91 G HA2 -0.295 nan 3.960 nan 0.000 0.214 91 G HA3 -0.295 nan 3.960 nan 0.000 0.214 91 G C -2.531 172.302 174.900 -0.111 0.000 1.331 91 G CA -0.643 44.424 45.100 -0.055 0.000 0.891 91 G HN -0.465 7.787 8.290 0.007 0.043 0.539 92 P HA 0.140 nan 4.420 nan 0.000 0.220 92 P C -0.822 176.326 177.300 -0.253 0.000 1.806 92 P CA -0.522 62.469 63.100 -0.181 0.000 0.976 92 P CB -1.412 30.186 31.700 -0.171 0.000 1.952 93 V N -6.046 113.691 119.914 -0.295 0.000 3.709 93 V HA 0.028 nan 4.120 nan 0.000 0.276 93 V C 0.830 176.642 176.094 -0.469 0.000 0.967 93 V CA -2.258 59.771 62.300 -0.452 0.000 0.944 93 V CB 0.455 31.992 31.823 -0.476 0.000 1.243 93 V HN -0.331 7.650 8.190 -0.252 0.058 0.413 94 Y N 0.103 120.117 120.300 -0.477 0.000 2.130 94 Y HA -0.627 nan 4.550 nan 0.000 0.245 94 Y C 1.968 177.311 175.900 -0.928 0.000 1.287 94 Y CA 3.949 61.566 58.100 -0.806 0.000 1.047 94 Y CB -1.100 36.481 38.460 -1.466 0.000 0.849 94 Y HN 0.332 7.815 8.280 -1.328 0.000 0.517 95 G N -3.702 104.707 108.800 -0.651 0.000 2.440 95 G HA2 -0.464 nan 3.960 nan 0.000 0.218 95 G HA3 -0.464 nan 3.960 nan 0.000 0.218 95 G C 1.238 176.007 174.900 -0.218 0.000 1.154 95 G CA 1.696 46.510 45.100 -0.478 0.000 0.767 95 G HN 0.369 8.302 8.290 -0.594 0.000 0.552 96 K N 0.785 121.060 120.400 -0.208 0.000 2.097 96 K HA -0.205 nan 4.320 nan 0.000 0.205 96 K C 2.163 178.779 176.600 0.026 0.000 1.050 96 K CA 3.004 59.233 56.287 -0.096 0.000 0.938 96 K CB -0.147 32.276 32.500 -0.128 0.000 0.718 96 K HN -0.128 7.951 8.250 -0.284 0.000 0.442 97 Q N -1.654 118.178 119.800 0.053 0.000 2.123 97 Q HA -0.235 nan 4.340 nan 0.000 0.199 97 Q C 2.804 179.090 176.000 0.476 0.000 0.966 97 Q CA 2.451 58.404 55.803 0.250 0.000 0.845 97 Q CB -0.644 28.244 28.738 0.250 0.000 0.907 97 Q HN -0.657 7.581 8.270 -0.053 0.000 0.439 98 W N -1.104 120.285 121.300 0.149 0.000 2.358 98 W HA -0.238 nan 4.660 nan 0.000 0.303 98 W C 2.237 178.846 176.519 0.150 0.000 1.208 98 W CA 1.913 59.359 57.345 0.168 0.000 1.274 98 W CB -0.468 29.104 29.460 0.188 0.000 1.138 98 W HN 0.309 8.758 8.180 0.447 0.000 0.515 99 R N -5.370 115.329 120.500 0.332 0.000 2.308 99 R HA 0.103 nan 4.340 nan 0.000 0.202 99 R C 0.042 176.421 176.300 0.133 0.000 0.898 99 R CA -0.617 55.597 56.100 0.190 0.000 1.046 99 R CB 0.766 31.117 30.300 0.086 0.000 1.026 99 R HN -0.619 7.821 8.270 0.282 0.000 0.512 100 A N -1.296 121.632 122.820 0.180 0.000 3.411 100 A HA 0.149 nan 4.320 nan 0.000 0.238 100 A C -1.788 176.010 177.584 0.356 0.000 1.140 100 A CA -0.311 51.853 52.037 0.212 0.000 0.980 100 A CB 0.525 19.530 19.000 0.009 0.000 1.371 100 A HN 0.027 8.304 8.150 0.212 0.000 0.700 101 W N 4.039 125.422 121.300 0.139 0.000 2.397 101 W HA 0.104 nan 4.660 nan 0.000 0.327 101 W C -2.484 174.059 176.519 0.040 0.000 1.421 101 W CA -0.503 56.894 57.345 0.087 0.000 1.288 101 W CB 0.631 30.126 29.460 0.058 0.000 1.312 101 W HN 0.409 8.851 8.180 0.438 0.000 0.559 102 P HA 0.145 nan 4.420 nan 0.000 0.282 102 P C -1.187 176.077 177.300 -0.060 0.000 1.274 102 P CA -0.583 62.380 63.100 -0.228 0.000 0.770 102 P CB 0.319 31.869 31.700 -0.251 0.000 0.867 103 T N 1.997 116.537 114.554 -0.024 0.000 2.828 103 T HA 0.281 nan 4.350 nan 0.000 0.290 103 T C 0.396 175.094 174.700 -0.003 0.000 1.019 103 T CA -2.229 59.913 62.100 0.070 0.000 1.031 103 T CB -0.956 67.936 68.868 0.042 0.000 1.001 103 T HN 0.147 8.172 8.240 -0.160 0.119 0.531 104 P HA -0.103 nan 4.420 nan 0.000 0.218 104 P C -0.363 176.925 177.300 -0.019 0.000 1.148 104 P CA 1.841 64.940 63.100 -0.002 0.000 0.822 104 P CB -0.314 31.397 31.700 0.018 0.000 0.784 105 D N -5.620 114.771 120.400 -0.015 0.000 2.352 105 D HA -0.051 nan 4.640 nan 0.000 0.236 105 D C 0.811 177.092 176.300 -0.031 0.000 1.148 105 D CA -0.434 53.555 54.000 -0.017 0.000 0.844 105 D CB -0.673 40.124 40.800 -0.005 0.000 0.933 105 D HN -0.201 8.148 8.370 -0.004 0.019 0.507 106 G N 0.694 109.455 108.800 -0.066 0.000 2.194 106 G HA2 -0.441 nan 3.960 nan 0.000 0.236 106 G HA3 -0.441 nan 3.960 nan 0.000 0.236 106 G C -0.848 173.975 174.900 -0.128 0.000 0.987 106 G CA 0.133 45.184 45.100 -0.082 0.000 0.635 106 G HN -0.178 7.992 8.290 -0.077 0.074 0.520 107 R N -0.660 119.767 120.500 -0.121 0.000 2.517 107 R HA 0.166 nan 4.340 nan 0.000 0.250 107 R C -1.094 175.026 176.300 -0.300 0.000 1.213 107 R CA -0.891 55.163 56.100 -0.078 0.000 1.146 107 R CB 1.269 31.571 30.300 0.003 0.000 1.279 107 R HN -0.163 8.007 8.270 -0.082 0.050 0.597 108 H N -2.763 116.348 119.070 0.069 0.000 2.894 108 H HA 0.443 nan 4.556 nan 0.000 0.367 108 H C -1.180 174.211 175.328 0.105 0.000 1.144 108 H CA -0.547 55.560 56.048 0.100 0.000 1.180 108 H CB 3.013 32.815 29.762 0.067 0.000 1.758 108 H HN 0.088 8.465 8.280 0.162 0.000 0.541 109 I N 3.402 124.124 120.570 0.253 0.000 2.377 109 I HA 0.038 nan 4.170 nan 0.000 0.293 109 I C -1.167 175.049 176.117 0.165 0.000 0.987 109 I CA -2.396 58.993 61.300 0.149 0.000 1.185 109 I CB 1.183 39.214 38.000 0.051 0.000 1.341 109 I HN 0.773 9.132 8.210 0.336 0.052 0.455 110 D N 6.531 127.000 120.400 0.114 0.000 2.428 110 D HA 0.189 nan 4.640 nan 0.000 0.221 110 D C 0.199 176.558 176.300 0.099 0.000 1.123 110 D CA -1.610 52.462 54.000 0.121 0.000 0.869 110 D CB 0.371 41.225 40.800 0.090 0.000 1.032 110 D HN 0.388 8.811 8.370 0.087 0.000 0.506 111 Q N 5.839 125.699 119.800 0.100 0.000 2.230 111 Q HA -0.223 nan 4.340 nan 0.000 0.202 111 Q C 2.286 178.301 176.000 0.024 0.000 0.963 111 Q CA 2.999 58.808 55.803 0.010 0.000 0.866 111 Q CB 0.319 29.027 28.738 -0.050 0.000 0.931 111 Q HN 0.129 8.491 8.270 0.155 0.000 0.452 112 I N -1.138 119.513 120.570 0.134 0.000 2.233 112 I HA -0.304 nan 4.170 nan 0.000 0.243 112 I C 1.627 177.836 176.117 0.154 0.000 1.093 112 I CA 2.657 64.057 61.300 0.167 0.000 1.380 112 I CB -1.270 36.964 38.000 0.389 0.000 1.067 112 I HN -0.444 7.966 8.210 0.198 -0.081 0.413 113 T N 3.119 117.814 114.554 0.234 0.000 2.720 113 T HA -0.321 nan 4.350 nan 0.000 0.268 113 T C 2.123 176.862 174.700 0.064 0.000 1.037 113 T CA 5.130 67.331 62.100 0.170 0.000 1.144 113 T CB -0.428 68.545 68.868 0.175 0.000 0.864 113 T HN -0.406 8.284 8.240 0.279 -0.283 0.444 114 T N 4.639 119.216 114.554 0.038 0.000 2.652 114 T HA -0.298 nan 4.350 nan 0.000 0.267 114 T C 1.626 176.308 174.700 -0.030 0.000 1.039 114 T CA 5.015 67.112 62.100 -0.005 0.000 1.153 114 T CB -0.570 68.280 68.868 -0.029 0.000 0.863 114 T HN -0.295 7.978 8.240 0.055 0.000 0.428 115 V N 2.447 122.334 119.914 -0.045 0.000 2.343 115 V HA -0.319 nan 4.120 nan 0.000 0.247 115 V C 1.764 177.783 176.094 -0.127 0.000 1.051 115 V CA 4.617 66.866 62.300 -0.086 0.000 1.036 115 V CB -0.963 30.806 31.823 -0.090 0.000 0.654 115 V HN -0.163 8.008 8.190 -0.030 0.000 0.451 116 L N -1.170 119.989 121.223 -0.107 0.000 2.042 116 L HA -0.475 nan 4.340 nan 0.000 0.210 116 L C 2.183 179.009 176.870 -0.073 0.000 1.076 116 L CA 3.749 58.523 54.840 -0.109 0.000 0.749 116 L CB -1.578 40.437 42.059 -0.073 0.000 0.893 116 L HN 0.261 8.448 8.230 -0.071 0.000 0.432 117 N N -0.963 117.712 118.700 -0.041 0.000 2.270 117 N HA -0.325 nan 4.740 nan 0.000 0.181 117 N C 2.467 177.953 175.510 -0.039 0.000 1.016 117 N CA 3.083 56.116 53.050 -0.030 0.000 0.870 117 N CB 0.064 38.544 38.487 -0.011 0.000 0.979 117 N HN -0.072 8.292 8.380 -0.028 0.000 0.431 118 Q N 0.878 120.649 119.800 -0.048 0.000 2.083 118 Q HA -0.268 nan 4.340 nan 0.000 0.198 118 Q C 2.655 178.619 176.000 -0.059 0.000 0.969 118 Q CA 3.422 59.196 55.803 -0.047 0.000 0.838 118 Q CB 0.172 28.884 28.738 -0.044 0.000 0.900 118 Q HN 0.089 8.247 8.270 -0.052 0.082 0.436 119 L N -0.920 120.251 121.223 -0.086 0.000 2.141 119 L HA -0.309 nan 4.340 nan 0.000 0.209 119 L C 1.956 178.782 176.870 -0.073 0.000 1.094 119 L CA 2.892 57.675 54.840 -0.095 0.000 0.763 119 L CB -0.254 41.711 42.059 -0.156 0.000 0.908 119 L HN 0.161 8.328 8.230 -0.104 0.000 0.437 120 K N -2.208 118.154 120.400 -0.064 0.000 2.137 120 K HA -0.174 nan 4.320 nan 0.000 0.202 120 K C 1.421 177.998 176.600 -0.038 0.000 1.052 120 K CA 2.385 58.644 56.287 -0.048 0.000 0.961 120 K CB 0.435 32.910 32.500 -0.040 0.000 0.741 120 K HN -0.106 8.098 8.250 -0.069 0.004 0.452 121 N N -3.032 115.647 118.700 -0.036 0.000 2.368 121 N HA 0.020 nan 4.740 nan 0.000 0.178 121 N C -0.515 174.977 175.510 -0.031 0.000 1.076 121 N CA 1.352 54.385 53.050 -0.029 0.000 0.889 121 N CB 1.337 39.810 38.487 -0.023 0.000 1.040 121 N HN -0.204 8.046 8.380 -0.038 0.107 0.463 122 D N -1.928 118.450 120.400 -0.036 0.000 2.968 122 D HA 0.415 nan 4.640 nan 0.000 0.301 122 D C -1.560 174.714 176.300 -0.044 0.000 1.226 122 D CA -2.519 51.459 54.000 -0.036 0.000 0.746 122 D CB 0.214 40.996 40.800 -0.029 0.000 1.278 122 D HN -0.102 8.133 8.370 -0.040 0.111 0.544 123 P HA -0.055 nan 4.420 nan 0.000 0.226 123 P C -0.146 177.100 177.300 -0.091 0.000 1.153 123 P CA 1.373 64.432 63.100 -0.069 0.000 0.777 123 P CB 0.338 31.995 31.700 -0.073 0.000 0.794 124 D N -2.525 117.827 120.400 -0.081 0.000 2.347 124 D HA -0.096 nan 4.640 nan 0.000 0.215 124 D C 0.442 176.706 176.300 -0.059 0.000 0.976 124 D CA 0.704 54.649 54.000 -0.093 0.000 0.884 124 D CB -0.404 40.356 40.800 -0.067 0.000 0.915 124 D HN 0.041 8.331 8.370 -0.064 0.042 0.526 125 S N 0.002 115.680 115.700 -0.036 0.000 2.558 125 S HA -0.201 nan 4.470 nan 0.000 0.291 125 S C -0.213 174.397 174.600 0.017 0.000 1.306 125 S CA 0.634 58.828 58.200 -0.011 0.000 1.056 125 S CB 0.474 63.667 63.200 -0.012 0.000 0.836 125 S HN -0.643 7.578 8.310 -0.041 0.064 0.504 126 R N 6.095 126.613 120.500 0.030 0.000 2.427 126 R HA 0.103 nan 4.340 nan 0.000 0.262 126 R C 0.029 176.357 176.300 0.048 0.000 0.943 126 R CA 0.688 56.826 56.100 0.063 0.000 1.081 126 R CB -0.184 30.151 30.300 0.058 0.000 1.166 126 R HN 0.453 8.733 8.270 0.017 0.000 0.534 127 R N -1.441 119.073 120.500 0.023 0.000 2.652 127 R HA 0.142 nan 4.340 nan 0.000 0.372 127 R C -0.913 175.375 176.300 -0.021 0.000 1.104 127 R CA -0.655 55.444 56.100 -0.002 0.000 1.072 127 R CB 0.475 30.765 30.300 -0.017 0.000 1.367 127 R HN -0.539 7.653 8.270 0.018 0.089 0.577 128 I N 2.401 122.980 120.570 0.014 0.000 2.224 128 I HA 0.011 nan 4.170 nan 0.000 0.293 128 I C -1.904 174.210 176.117 -0.005 0.000 1.155 128 I CA 0.037 61.355 61.300 0.030 0.000 1.297 128 I CB -1.157 36.907 38.000 0.107 0.000 1.487 128 I HN 0.157 8.395 8.210 0.048 0.000 0.564 129 I N 5.347 125.822 120.570 -0.159 0.000 2.689 129 I HA 0.607 nan 4.170 nan 0.000 0.299 129 I C -1.170 174.615 176.117 -0.554 0.000 1.059 129 I CA -1.587 59.471 61.300 -0.402 0.000 1.055 129 I CB 3.537 41.280 38.000 -0.429 0.000 1.243 129 I HN -0.514 7.607 8.210 -0.148 0.000 0.425 130 V N 6.302 125.652 119.914 -0.941 0.000 2.487 130 V HA 0.356 nan 4.120 nan 0.000 0.298 130 V C -2.101 173.504 176.094 -0.815 0.000 1.028 130 V CA -1.504 60.229 62.300 -0.945 0.000 0.860 130 V CB 2.662 33.581 31.823 -1.507 0.000 0.991 130 V HN 0.860 8.346 8.190 -1.174 0.000 0.427 131 S N 6.210 121.695 115.700 -0.359 0.000 2.473 131 S HA 0.519 nan 4.470 nan 0.000 0.307 131 S C -0.891 173.961 174.600 0.421 0.000 1.094 131 S CA -1.563 56.661 58.200 0.040 0.000 1.070 131 S CB 1.674 64.975 63.200 0.170 0.000 1.019 131 S HN 0.283 8.768 8.310 -0.296 -0.353 0.480 132 A N 6.950 130.106 122.820 0.560 0.000 2.348 132 A HA 0.269 nan 4.320 nan 0.000 0.224 132 A C -0.692 177.146 177.584 0.423 0.000 1.227 132 A CA -0.439 51.918 52.037 0.533 0.000 0.885 132 A CB 1.297 20.614 19.000 0.530 0.000 0.933 132 A HN 1.196 9.688 8.150 0.571 0.000 0.506 133 W N 0.876 122.390 121.300 0.356 0.000 1.864 133 W HA -0.028 nan 4.660 nan 0.000 0.425 133 W C -2.099 174.564 176.519 0.241 0.000 0.791 133 W CA -0.927 56.562 57.345 0.240 0.000 1.650 133 W CB -1.181 28.428 29.460 0.248 0.000 1.791 133 W HN -0.644 7.940 8.180 0.762 0.054 0.266 134 N N 5.890 124.471 118.700 -0.198 0.000 2.555 134 N HA 0.028 nan 4.740 nan 0.000 0.244 134 N C 1.005 176.251 175.510 -0.439 0.000 1.114 134 N CA -0.858 51.915 53.050 -0.462 0.000 0.963 134 N CB 0.580 38.494 38.487 -0.954 0.000 1.276 134 N HN -0.376 7.799 8.380 -0.271 0.043 0.510 135 V N 4.411 124.190 119.914 -0.226 0.000 2.317 135 V HA -0.414 nan 4.120 nan 0.000 0.251 135 V C 1.798 177.779 176.094 -0.188 0.000 1.065 135 V CA 3.215 65.407 62.300 -0.179 0.000 1.049 135 V CB -0.328 31.527 31.823 0.052 0.000 0.651 135 V HN -0.349 7.850 8.190 0.014 0.000 0.450 136 G N -3.720 104.973 108.800 -0.179 0.000 2.776 136 G HA2 -0.224 nan 3.960 nan 0.000 0.209 136 G HA3 -0.224 nan 3.960 nan 0.000 0.209 136 G C -0.133 174.641 174.900 -0.210 0.000 1.145 136 G CA 0.923 45.924 45.100 -0.165 0.000 0.791 136 G HN 0.052 8.248 8.290 -0.157 0.000 0.530 137 E N -1.719 118.308 120.200 -0.289 0.000 2.601 137 E HA 0.225 nan 4.350 nan 0.000 0.219 137 E C 1.604 178.038 176.600 -0.276 0.000 0.964 137 E CA -0.912 55.325 56.400 -0.272 0.000 1.050 137 E CB 0.853 30.360 29.700 -0.322 0.000 1.068 137 E HN -0.218 7.768 8.360 -0.348 0.165 0.496 138 L N -0.259 120.769 121.223 -0.326 0.000 2.079 138 L HA -0.390 nan 4.340 nan 0.000 0.210 138 L C 1.501 178.246 176.870 -0.208 0.000 1.081 138 L CA 3.402 58.034 54.840 -0.347 0.000 0.752 138 L CB -0.549 41.257 42.059 -0.423 0.000 0.896 138 L HN -0.844 7.182 8.230 -0.341 0.000 0.433 139 D N -2.191 118.118 120.400 -0.152 0.000 2.310 139 D HA -0.226 nan 4.640 nan 0.000 0.212 139 D C 0.945 177.199 176.300 -0.077 0.000 0.965 139 D CA 2.234 56.180 54.000 -0.091 0.000 0.879 139 D CB -0.928 39.831 40.800 -0.069 0.000 0.921 139 D HN 0.203 8.455 8.370 -0.162 0.021 0.510 140 K N -2.013 118.325 120.400 -0.104 0.000 2.400 140 K HA 0.028 nan 4.320 nan 0.000 0.194 140 K C -0.419 176.133 176.600 -0.080 0.000 1.033 140 K CA -0.311 55.925 56.287 -0.084 0.000 1.021 140 K CB 0.578 33.018 32.500 -0.100 0.000 0.808 140 K HN -0.326 7.672 8.250 -0.139 0.168 0.505 141 M N -0.674 118.860 119.600 -0.109 0.000 2.249 141 M HA -0.128 nan 4.480 nan 0.000 0.351 141 M C 0.057 176.345 176.300 -0.019 0.000 1.180 141 M CA -0.013 55.225 55.300 -0.102 0.000 1.127 141 M CB 0.831 33.320 32.600 -0.186 0.000 1.546 141 M HN -0.660 7.382 8.290 -0.129 0.171 0.461 142 A N 4.296 127.141 122.820 0.041 0.000 1.933 142 A HA -0.119 nan 4.320 nan 0.000 0.218 142 A C -0.460 177.240 177.584 0.195 0.000 1.175 142 A CA 1.957 54.088 52.037 0.157 0.000 0.628 142 A CB 0.551 19.713 19.000 0.269 0.000 0.814 142 A HN 0.728 8.890 8.150 0.020 0.000 0.444 143 L N -2.743 118.554 121.223 0.124 0.000 2.445 143 L HA 0.163 nan 4.340 nan 0.000 0.262 143 L C -1.973 174.909 176.870 0.019 0.000 0.974 143 L CA -0.867 54.042 54.840 0.114 0.000 0.822 143 L CB 2.637 44.767 42.059 0.118 0.000 1.339 143 L HN -0.626 7.621 8.230 0.052 0.014 0.409 144 A N 3.889 126.731 122.820 0.037 0.000 2.445 144 A HA 0.286 nan 4.320 nan 0.000 0.242 144 A C -1.646 175.970 177.584 0.052 0.000 1.075 144 A CA -1.688 50.334 52.037 -0.025 0.000 0.777 144 A CB -0.404 18.655 19.000 0.098 0.000 1.013 144 A HN 0.007 8.213 8.150 0.094 0.000 0.493 145 P HA -0.130 nan 4.420 nan 0.000 0.258 145 P C -0.352 177.171 177.300 0.372 0.000 1.172 145 P CA 0.328 63.412 63.100 -0.027 0.000 0.762 145 P CB -0.320 31.365 31.700 -0.025 0.000 0.764 146 C N 2.648 122.208 119.300 0.434 0.000 2.543 146 C HA -0.121 nan 4.460 nan 0.000 0.281 146 C C -0.093 175.167 174.990 0.451 0.000 1.276 146 C CA 2.442 61.722 59.018 0.436 0.000 1.700 146 C CB -0.151 27.869 27.740 0.466 0.000 2.093 146 C HN 0.266 8.799 8.230 0.505 0.000 0.488 147 H N -1.493 117.907 119.070 0.550 0.000 3.004 147 H HA 0.111 nan 4.556 nan 0.000 0.267 147 H C -0.965 174.728 175.328 0.608 0.000 1.165 147 H CA -1.349 54.973 56.048 0.457 0.000 1.450 147 H CB -1.190 28.832 29.762 0.434 0.000 1.488 147 H HN -0.756 7.716 8.280 0.320 0.000 0.478 148 A N 3.591 126.742 122.820 0.551 0.000 2.014 148 A HA 0.165 nan 4.320 nan 0.000 0.210 148 A C -2.010 175.988 177.584 0.690 0.000 1.188 148 A CA 0.590 52.993 52.037 0.609 0.000 0.731 148 A CB 2.186 21.468 19.000 0.470 0.000 0.858 148 A HN 0.204 8.631 8.150 0.462 0.000 0.464 149 F N -2.736 117.471 119.950 0.429 0.000 2.622 149 F HA 0.655 nan 4.527 nan 0.000 0.318 149 F C -3.204 172.791 175.800 0.324 0.000 1.135 149 F CA -0.726 57.449 58.000 0.291 0.000 1.015 149 F CB 3.257 42.337 39.000 0.134 0.000 1.275 149 F HN -0.825 7.859 8.300 0.640 0.000 0.457 150 F N 2.631 122.391 119.950 -0.317 0.000 2.631 150 F HA 0.872 nan 4.527 nan 0.000 0.308 150 F C -3.379 172.172 175.800 -0.414 0.000 1.097 150 F CA -2.157 55.689 58.000 -0.257 0.000 0.952 150 F CB 3.009 41.883 39.000 -0.210 0.000 1.307 150 F HN 0.773 8.608 8.300 -0.775 0.000 0.450 151 Q N -0.543 119.163 119.800 -0.156 0.000 2.356 151 Q HA 0.732 nan 4.340 nan 0.000 0.270 151 Q C -1.824 174.066 176.000 -0.183 0.000 1.058 151 Q CA -1.956 53.740 55.803 -0.179 0.000 0.802 151 Q CB 4.541 33.259 28.738 -0.033 0.000 1.303 151 Q HN 0.559 8.809 8.270 -0.033 0.000 0.444 152 F N 4.755 124.763 119.950 0.096 0.000 2.403 152 F HA 0.605 nan 4.527 nan 0.000 0.326 152 F C -1.348 174.567 175.800 0.191 0.000 1.081 152 F CA -0.545 57.541 58.000 0.145 0.000 1.041 152 F CB 2.553 41.609 39.000 0.093 0.000 1.234 152 F HN 0.527 8.924 8.300 0.161 0.000 0.503 153 Y N 0.035 120.484 120.300 0.248 0.000 2.519 153 Y HA 0.388 nan 4.550 nan 0.000 0.336 153 Y C -3.016 172.953 175.900 0.115 0.000 1.089 153 Y CA -0.711 57.467 58.100 0.131 0.000 1.025 153 Y CB 4.012 42.524 38.460 0.086 0.000 1.318 153 Y HN 0.109 8.700 8.280 0.518 0.000 0.452 154 V N 4.849 124.559 119.914 -0.341 0.000 2.588 154 V HA 0.691 nan 4.120 nan 0.000 0.304 154 V C -1.752 174.075 176.094 -0.446 0.000 1.042 154 V CA -0.998 61.162 62.300 -0.232 0.000 0.877 154 V CB 2.379 34.121 31.823 -0.135 0.000 0.996 154 V HN 0.488 8.308 8.190 -0.616 0.000 0.425 155 A N 6.027 128.727 122.820 -0.200 0.000 2.517 155 A HA 0.396 nan 4.320 nan 0.000 0.297 155 A C -1.255 176.316 177.584 -0.021 0.000 1.050 155 A CA -0.722 51.236 52.037 -0.132 0.000 0.694 155 A CB 2.362 21.362 19.000 0.000 0.000 1.277 155 A HN 0.248 8.366 8.150 -0.053 0.000 0.400 156 D N 1.781 122.168 120.400 -0.021 0.000 2.751 156 D HA -0.404 nan 4.640 nan 0.000 0.233 156 D C 0.748 177.049 176.300 0.001 0.000 1.149 156 D CA 0.971 54.971 54.000 -0.001 0.000 0.682 156 D CB -1.052 39.760 40.800 0.020 0.000 1.068 156 D HN 0.579 8.927 8.370 -0.037 0.000 0.429 157 G N -6.593 102.200 108.800 -0.013 0.000 2.155 157 G HA2 -0.470 nan 3.960 nan 0.000 0.257 157 G HA3 -0.470 nan 3.960 nan 0.000 0.257 157 G C -1.358 173.544 174.900 0.004 0.000 0.983 157 G CA 0.479 45.574 45.100 -0.008 0.000 0.676 157 G HN 0.348 8.605 8.290 -0.029 0.016 0.528 158 K N -0.434 119.977 120.400 0.018 0.000 2.221 158 K HA 0.736 nan 4.320 nan 0.000 0.258 158 K C -2.121 174.522 176.600 0.071 0.000 0.944 158 K CA -1.614 54.700 56.287 0.044 0.000 0.823 158 K CB 2.515 35.054 32.500 0.065 0.000 1.113 158 K HN -0.429 7.662 8.250 0.015 0.167 0.431 159 L N 4.827 126.099 121.223 0.083 0.000 2.257 159 L HA 0.436 nan 4.340 nan 0.000 0.290 159 L C -2.031 174.971 176.870 0.219 0.000 1.044 159 L CA -1.230 53.696 54.840 0.142 0.000 0.810 159 L CB 1.391 43.511 42.059 0.101 0.000 1.193 159 L HN 0.649 8.914 8.230 0.058 0.000 0.425 160 S N 6.458 122.340 115.700 0.305 0.000 2.681 160 S HA 0.707 nan 4.470 nan 0.000 0.299 160 S C -2.203 172.590 174.600 0.322 0.000 1.113 160 S CA -0.872 57.502 58.200 0.290 0.000 1.013 160 S CB 2.390 65.743 63.200 0.254 0.000 1.076 160 S HN 0.823 9.338 8.310 0.342 0.000 0.534 161 C N 1.096 120.536 119.300 0.232 0.000 2.608 161 C HA 0.543 nan 4.460 nan 0.000 0.325 161 C C -2.369 172.645 174.990 0.040 0.000 1.147 161 C CA -0.984 58.094 59.018 0.099 0.000 1.359 161 C CB 2.486 30.308 27.740 0.136 0.000 1.912 161 C HN 0.593 8.962 8.230 0.231 0.000 0.466 162 Q N 6.835 126.600 119.800 -0.058 0.000 2.316 162 Q HA 0.874 nan 4.340 nan 0.000 0.264 162 Q C -2.566 173.389 176.000 -0.076 0.000 0.987 162 Q CA -1.341 54.382 55.803 -0.132 0.000 0.852 162 Q CB 3.943 32.612 28.738 -0.116 0.000 1.287 162 Q HN 0.811 9.038 8.270 -0.072 0.000 0.448 163 L N 6.578 127.697 121.223 -0.173 0.000 2.317 163 L HA 0.687 nan 4.340 nan 0.000 0.281 163 L C -2.575 174.194 176.870 -0.168 0.000 1.024 163 L CA -1.086 53.674 54.840 -0.132 0.000 0.810 163 L CB 3.210 45.115 42.059 -0.256 0.000 1.240 163 L HN 0.537 8.555 8.230 -0.352 0.000 0.427 164 Y N 7.715 127.965 120.300 -0.083 0.000 2.385 164 Y HA 0.337 nan 4.550 nan 0.000 0.341 164 Y C -2.451 173.376 175.900 -0.121 0.000 0.965 164 Y CA -1.701 56.297 58.100 -0.169 0.000 1.180 164 Y CB 1.900 40.321 38.460 -0.065 0.000 1.139 164 Y HN 0.828 9.279 8.280 0.286 0.000 0.502 165 Q N 8.612 128.019 119.800 -0.655 0.000 2.372 165 Q HA 0.464 nan 4.340 nan 0.000 0.259 165 Q C -0.068 175.712 176.000 -0.366 0.000 0.993 165 Q CA -2.034 53.628 55.803 -0.235 0.000 0.854 165 Q CB 2.110 30.830 28.738 -0.030 0.000 1.231 165 Q HN 0.993 8.598 8.270 -1.109 0.000 0.462 166 R N 5.870 126.347 120.500 -0.038 0.000 2.115 166 R HA -0.185 nan 4.340 nan 0.000 0.226 166 R C -0.089 176.277 176.300 0.109 0.000 1.100 166 R CA 1.934 58.059 56.100 0.041 0.000 0.980 166 R CB 0.603 30.970 30.300 0.111 0.000 0.875 166 R HN 0.398 8.753 8.270 0.141 0.000 0.445 167 S N -2.771 113.043 115.700 0.190 0.000 2.571 167 S HA 0.406 nan 4.470 nan 0.000 0.284 167 S C -1.585 173.171 174.600 0.260 0.000 1.128 167 S CA -1.362 57.011 58.200 0.288 0.000 0.970 167 S CB 2.260 65.669 63.200 0.347 0.000 1.039 167 S HN -0.793 7.644 8.310 0.212 0.000 0.485 168 C N 7.601 126.962 119.300 0.102 0.000 2.432 168 C HA 0.311 nan 4.460 nan 0.000 0.334 168 C C -2.034 172.686 174.990 -0.449 0.000 1.155 168 C CA -1.085 57.941 59.018 0.013 0.000 1.335 168 C CB 2.637 30.540 27.740 0.271 0.000 1.964 168 C HN 0.712 8.976 8.230 0.057 0.000 0.444 169 D N 8.879 129.212 120.400 -0.112 0.000 2.393 169 D HA 0.173 nan 4.640 nan 0.000 0.232 169 D C 0.822 177.183 176.300 0.102 0.000 1.192 169 D CA -0.507 53.519 54.000 0.043 0.000 0.882 169 D CB 0.149 41.186 40.800 0.395 0.000 1.038 169 D HN 0.177 8.606 8.370 0.097 0.000 0.499 170 V N 5.586 125.522 119.914 0.036 0.000 2.324 170 V HA -0.371 nan 4.120 nan 0.000 0.250 170 V C 0.692 176.899 176.094 0.188 0.000 1.060 170 V CA 4.028 66.354 62.300 0.044 0.000 1.042 170 V CB -0.667 31.118 31.823 -0.064 0.000 0.650 170 V HN 0.368 8.519 8.190 -0.066 0.000 0.450 171 F N -2.104 117.943 119.950 0.162 0.000 2.098 171 F HA -0.295 nan 4.527 nan 0.000 0.294 171 F C 0.404 176.282 175.800 0.129 0.000 1.107 171 F CA 3.056 61.156 58.000 0.166 0.000 1.234 171 F CB 1.529 40.597 39.000 0.113 0.000 1.002 171 F HN -0.872 7.769 8.300 0.438 -0.078 0.472 172 L N -4.801 116.582 121.223 0.267 0.000 2.185 172 L HA -0.142 nan 4.340 nan 0.000 0.198 172 L C 2.344 179.248 176.870 0.057 0.000 1.079 172 L CA 2.293 57.208 54.840 0.124 0.000 0.780 172 L CB 0.216 42.383 42.059 0.180 0.000 0.955 172 L HN -0.560 8.202 8.230 0.413 -0.284 0.462 173 G N -1.394 107.465 108.800 0.099 0.000 2.394 173 G HA2 -0.235 nan 3.960 nan 0.000 0.215 173 G HA3 -0.235 nan 3.960 nan 0.000 0.215 173 G C 1.061 176.044 174.900 0.138 0.000 1.165 173 G CA 1.845 46.995 45.100 0.083 0.000 0.784 173 G HN -0.600 7.790 8.290 0.167 0.000 0.535 174 L N 1.676 122.968 121.223 0.115 0.000 2.012 174 L HA -0.088 nan 4.340 nan 0.000 0.210 174 L C -1.163 175.688 176.870 -0.032 0.000 1.073 174 L CA 3.977 58.851 54.840 0.056 0.000 0.748 174 L CB -2.109 39.957 42.059 0.012 0.000 0.891 174 L HN -0.212 8.091 8.230 0.121 0.000 0.431 175 P HA -0.319 nan 4.420 nan 0.000 0.216 175 P C 1.874 179.086 177.300 -0.146 0.000 1.153 175 P CA 3.399 66.318 63.100 -0.301 0.000 0.858 175 P CB -0.514 30.964 31.700 -0.371 0.000 0.789 176 F N -2.207 117.650 119.950 -0.155 0.000 2.084 176 F HA -0.338 nan 4.527 nan 0.000 0.296 176 F C 1.405 177.158 175.800 -0.078 0.000 1.111 176 F CA 3.989 61.931 58.000 -0.096 0.000 1.224 176 F CB 0.215 39.191 39.000 -0.040 0.000 0.991 176 F HN -0.772 7.634 8.300 0.199 0.013 0.471 177 N N -0.123 118.715 118.700 0.231 0.000 2.166 177 N HA -0.375 nan 4.740 nan 0.000 0.186 177 N C 2.336 177.906 175.510 0.100 0.000 1.019 177 N CA 3.580 56.745 53.050 0.192 0.000 0.856 177 N CB 0.044 38.695 38.487 0.272 0.000 0.993 177 N HN -0.065 8.466 8.380 0.252 0.000 0.426 178 I N -0.176 120.370 120.570 -0.041 0.000 2.179 178 I HA -0.500 nan 4.170 nan 0.000 0.242 178 I C 1.167 176.998 176.117 -0.478 0.000 1.088 178 I CA 4.229 65.402 61.300 -0.212 0.000 1.357 178 I CB -0.169 37.629 38.000 -0.336 0.000 1.051 178 I HN 0.033 8.214 8.210 -0.049 0.000 0.409 179 A N -1.277 121.284 122.820 -0.431 0.000 1.933 179 A HA -0.372 nan 4.320 nan 0.000 0.218 179 A C 2.169 179.562 177.584 -0.318 0.000 1.175 179 A CA 3.293 55.051 52.037 -0.465 0.000 0.628 179 A CB -1.097 17.714 19.000 -0.316 0.000 0.814 179 A HN -0.423 7.518 8.150 -0.349 0.000 0.444 180 S N -0.506 115.025 115.700 -0.282 0.000 2.348 180 S HA -0.273 nan 4.470 nan 0.000 0.221 180 S C 2.156 176.527 174.600 -0.382 0.000 1.033 180 S CA 3.615 61.648 58.200 -0.278 0.000 1.010 180 S CB -0.188 62.895 63.200 -0.196 0.000 0.891 180 S HN -0.446 7.702 8.310 -0.246 0.014 0.442 181 Y N 0.408 120.444 120.300 -0.440 0.000 2.337 181 Y HA -0.249 nan 4.550 nan 0.000 0.293 181 Y C 1.657 177.221 175.900 -0.559 0.000 1.123 181 Y CA 3.268 61.050 58.100 -0.530 0.000 1.201 181 Y CB -0.149 37.873 38.460 -0.729 0.000 1.011 181 Y HN -0.567 7.583 8.280 -0.218 0.000 0.545 182 A N 0.732 123.196 122.820 -0.593 0.000 1.883 182 A HA -0.337 nan 4.320 nan 0.000 0.217 182 A C 1.756 179.392 177.584 0.087 0.000 1.186 182 A CA 3.199 55.028 52.037 -0.346 0.000 0.624 182 A CB -0.937 17.630 19.000 -0.723 0.000 0.822 182 A HN -0.007 7.684 8.150 -0.765 0.000 0.444 183 L N -1.397 119.868 121.223 0.071 0.000 2.012 183 L HA -0.293 nan 4.340 nan 0.000 0.210 183 L C 1.916 178.778 176.870 -0.014 0.000 1.073 183 L CA 3.185 58.055 54.840 0.051 0.000 0.748 183 L CB -0.516 41.438 42.059 -0.175 0.000 0.891 183 L HN -0.100 8.091 8.230 -0.065 0.000 0.431 184 L N -1.228 119.945 121.223 -0.082 0.000 2.042 184 L HA -0.366 nan 4.340 nan 0.000 0.210 184 L C 1.983 178.907 176.870 0.090 0.000 1.076 184 L CA 3.333 58.156 54.840 -0.028 0.000 0.749 184 L CB -0.484 41.541 42.059 -0.057 0.000 0.893 184 L HN -0.363 7.708 8.230 -0.164 0.061 0.432 185 V N -0.405 119.603 119.914 0.157 0.000 2.332 185 V HA -0.584 nan 4.120 nan 0.000 0.248 185 V C 2.084 178.230 176.094 0.086 0.000 1.055 185 V CA 4.921 67.344 62.300 0.206 0.000 1.038 185 V CB -1.312 30.631 31.823 0.199 0.000 0.651 185 V HN 0.124 8.374 8.190 0.100 0.000 0.450 186 H N -0.614 118.499 119.070 0.073 0.000 2.353 186 H HA -0.314 nan 4.556 nan 0.000 0.300 186 H C 2.588 177.934 175.328 0.030 0.000 1.090 186 H CA 4.277 60.367 56.048 0.070 0.000 1.327 186 H CB 0.081 29.899 29.762 0.094 0.000 1.383 186 H HN -0.486 7.884 8.280 0.292 0.086 0.508 187 M N -0.627 119.014 119.600 0.068 0.000 2.132 187 M HA -0.383 nan 4.480 nan 0.000 0.263 187 M C 2.301 178.577 176.300 -0.040 0.000 1.065 187 M CA 4.108 59.345 55.300 -0.105 0.000 1.122 187 M CB 0.237 32.579 32.600 -0.430 0.000 1.365 187 M HN -0.206 8.125 8.290 0.068 0.000 0.411 188 M N -1.084 118.482 119.600 -0.058 0.000 2.086 188 M HA -0.367 nan 4.480 nan 0.000 0.261 188 M C 2.313 178.566 176.300 -0.078 0.000 1.067 188 M CA 2.500 57.730 55.300 -0.117 0.000 1.116 188 M CB -1.166 31.282 32.600 -0.253 0.000 1.348 188 M HN 0.218 8.488 8.290 -0.034 0.000 0.407 189 A N -1.972 120.824 122.820 -0.040 0.000 1.908 189 A HA -0.379 nan 4.320 nan 0.000 0.218 189 A C 2.242 179.825 177.584 -0.000 0.000 1.181 189 A CA 3.247 55.267 52.037 -0.027 0.000 0.627 189 A CB -1.114 17.866 19.000 -0.034 0.000 0.818 189 A HN 0.282 8.419 8.150 -0.022 0.000 0.445 190 Q N -1.456 118.369 119.800 0.040 0.000 2.079 190 Q HA -0.301 nan 4.340 nan 0.000 0.200 190 Q C 3.075 179.105 176.000 0.050 0.000 0.974 190 Q CA 3.052 58.895 55.803 0.068 0.000 0.840 190 Q CB -0.085 28.738 28.738 0.141 0.000 0.898 190 Q HN -0.423 7.878 8.270 0.052 0.000 0.430 191 Q N -1.108 118.724 119.800 0.054 0.000 2.291 191 Q HA -0.194 nan 4.340 nan 0.000 0.205 191 Q C 1.401 177.390 176.000 -0.019 0.000 0.970 191 Q CA 2.354 58.169 55.803 0.021 0.000 0.876 191 Q CB 0.119 28.866 28.738 0.015 0.000 0.935 191 Q HN -0.093 8.217 8.270 0.066 0.000 0.455 192 C N -4.143 115.137 119.300 -0.033 0.000 3.183 192 C HA 0.215 nan 4.460 nan 0.000 0.285 192 C C -1.150 173.821 174.990 -0.032 0.000 1.313 192 C CA -0.750 58.240 59.018 -0.046 0.000 1.711 192 C CB -0.052 27.642 27.740 -0.078 0.000 2.135 192 C HN -0.409 7.662 8.230 -0.030 0.141 0.651 193 D N -1.445 118.944 120.400 -0.018 0.000 2.723 193 D HA -0.364 nan 4.640 nan 0.000 0.236 193 D C -1.126 175.167 176.300 -0.013 0.000 1.138 193 D CA 1.571 55.564 54.000 -0.011 0.000 0.676 193 D CB -2.095 38.698 40.800 -0.012 0.000 1.069 193 D HN -0.226 7.962 8.370 -0.011 0.175 0.430 194 L N -2.583 118.632 121.223 -0.014 0.000 2.304 194 L HA 0.457 nan 4.340 nan 0.000 0.268 194 L C -0.347 176.519 176.870 -0.006 0.000 1.010 194 L CA -1.262 53.570 54.840 -0.012 0.000 0.813 194 L CB 3.197 45.245 42.059 -0.018 0.000 1.315 194 L HN -0.178 7.933 8.230 -0.014 0.110 0.445 195 E N -0.567 119.633 120.200 0.000 0.000 2.280 195 E HA 0.304 nan 4.350 nan 0.000 0.264 195 E C -0.972 175.622 176.600 -0.010 0.000 1.064 195 E CA -1.057 55.343 56.400 0.000 0.000 0.900 195 E CB 1.773 31.481 29.700 0.013 0.000 1.123 195 E HN 0.380 8.742 8.360 0.003 0.000 0.418 196 V N -4.414 115.475 119.914 -0.042 0.000 2.732 196 V HA 0.573 nan 4.120 nan 0.000 0.297 196 V C -0.802 175.304 176.094 0.020 0.000 1.060 196 V CA -1.018 61.241 62.300 -0.068 0.000 1.038 196 V CB 0.061 31.730 31.823 -0.258 0.000 1.003 196 V HN 0.425 8.594 8.190 -0.035 0.000 0.481 197 G N 2.709 111.553 108.800 0.074 0.000 3.157 197 G HA2 0.467 nan 3.960 nan 0.000 0.206 197 G HA3 0.467 nan 3.960 nan 0.000 0.206 197 G C -2.031 172.945 174.900 0.126 0.000 1.903 197 G CA -0.385 44.778 45.100 0.106 0.000 0.771 197 G HN 0.678 9.022 8.290 0.089 0.000 0.750 198 D N 0.351 120.839 120.400 0.146 0.000 2.252 198 D HA 0.779 nan 4.640 nan 0.000 0.245 198 D C -2.114 174.325 176.300 0.231 0.000 1.009 198 D CA -1.276 52.816 54.000 0.154 0.000 0.870 198 D CB 3.293 44.136 40.800 0.072 0.000 1.251 198 D HN -0.422 8.041 8.370 0.155 0.000 0.460 199 F N 3.703 123.742 119.950 0.148 0.000 2.375 199 F HA 0.557 nan 4.527 nan 0.000 0.361 199 F C -2.116 173.815 175.800 0.219 0.000 1.117 199 F CA -1.845 56.256 58.000 0.168 0.000 1.037 199 F CB 1.774 40.874 39.000 0.166 0.000 1.192 199 F HN 0.699 9.117 8.300 0.378 0.109 0.452 200 V N 8.226 127.832 119.914 -0.513 0.000 2.394 200 V HA 0.487 nan 4.120 nan 0.000 0.282 200 V C -2.235 173.452 176.094 -0.679 0.000 1.031 200 V CA -1.132 60.901 62.300 -0.446 0.000 0.881 200 V CB 0.611 32.272 31.823 -0.270 0.000 0.982 200 V HN 0.967 8.906 8.190 -0.418 0.000 0.451 201 W N 9.203 130.140 121.300 -0.606 0.000 2.529 201 W HA 0.465 nan 4.660 nan 0.000 0.321 201 W C -2.104 174.255 176.519 -0.266 0.000 1.047 201 W CA -1.603 55.482 57.345 -0.434 0.000 1.216 201 W CB 2.866 32.246 29.460 -0.132 0.000 1.357 201 W HN 0.942 9.040 8.180 -0.137 0.000 0.489 202 T N 9.133 123.081 114.554 -1.009 0.000 2.848 202 T HA 0.693 nan 4.350 nan 0.000 0.285 202 T C -1.693 172.010 174.700 -1.660 0.000 0.995 202 T CA -0.655 60.851 62.100 -0.990 0.000 0.970 202 T CB 2.600 71.142 68.868 -0.544 0.000 0.976 202 T HN 0.685 8.292 8.240 -1.055 0.000 0.441 203 G N 4.209 112.108 108.800 -1.501 0.000 2.453 203 G HA2 0.864 nan 3.960 nan 0.000 0.323 203 G HA3 0.864 nan 3.960 nan 0.000 0.323 203 G C -1.914 172.541 174.900 -0.742 0.000 1.198 203 G CA -1.556 42.825 45.100 -1.199 0.000 0.959 203 G HN 0.378 8.091 8.290 -0.962 0.000 0.482 204 G N 0.942 109.399 108.800 -0.570 0.000 3.199 204 G HA2 0.180 nan 3.960 nan 0.000 0.184 204 G HA3 0.180 nan 3.960 nan 0.000 0.184 204 G C -1.129 173.802 174.900 0.051 0.000 1.974 204 G CA -0.516 44.401 45.100 -0.305 0.000 0.885 204 G HN 0.701 8.689 8.290 -0.504 0.000 0.575 205 D N 2.255 122.836 120.400 0.301 0.000 2.342 205 D HA 0.034 nan 4.640 nan 0.000 0.260 205 D C -1.168 175.319 176.300 0.313 0.000 1.278 205 D CA 0.821 55.041 54.000 0.367 0.000 0.910 205 D CB 0.465 41.458 40.800 0.321 0.000 1.079 205 D HN -0.293 8.240 8.370 0.272 0.000 0.496 206 T N 8.594 123.284 114.554 0.226 0.000 2.772 206 T HA 0.754 nan 4.350 nan 0.000 0.288 206 T C -1.403 173.329 174.700 0.053 0.000 0.994 206 T CA -0.643 61.513 62.100 0.094 0.000 0.951 206 T CB 0.623 69.584 68.868 0.156 0.000 0.933 206 T HN 0.594 8.969 8.240 0.225 0.000 0.447 207 H N 4.178 123.260 119.070 0.020 0.000 2.946 207 H HA 1.007 nan 4.556 nan 0.000 0.365 207 H C -2.859 172.423 175.328 -0.077 0.000 1.197 207 H CA -2.378 53.626 56.048 -0.073 0.000 1.131 207 H CB 3.185 32.839 29.762 -0.180 0.000 1.849 207 H HN 1.072 9.010 8.280 -0.569 0.000 0.555 208 L N -0.337 120.901 121.223 0.024 0.000 2.376 208 L HA 0.331 nan 4.340 nan 0.000 0.275 208 L C -1.785 175.052 176.870 -0.054 0.000 0.987 208 L CA -1.887 52.982 54.840 0.048 0.000 0.828 208 L CB 2.707 44.788 42.059 0.037 0.000 1.249 208 L HN 0.125 8.364 8.230 0.015 0.000 0.409 209 Y N 3.967 124.252 120.300 -0.026 0.000 2.497 209 Y HA -0.116 nan 4.550 nan 0.000 0.334 209 Y C 1.534 177.317 175.900 -0.196 0.000 1.199 209 Y CA 1.524 59.513 58.100 -0.185 0.000 1.425 209 Y CB 0.204 38.398 38.460 -0.444 0.000 1.291 209 Y HN 0.436 8.845 8.280 0.215 0.000 0.562 210 S N 3.433 119.150 115.700 0.028 0.000 2.400 210 S HA -0.436 nan 4.470 nan 0.000 0.232 210 S C 1.309 175.902 174.600 -0.013 0.000 1.025 210 S CA 3.157 61.359 58.200 0.004 0.000 0.993 210 S CB -0.215 62.995 63.200 0.017 0.000 0.808 210 S HN 0.223 8.579 8.310 0.076 0.000 0.478 211 N N -0.379 118.294 118.700 -0.045 0.000 2.362 211 N HA 0.002 nan 4.740 nan 0.000 0.211 211 N C -0.478 175.059 175.510 0.045 0.000 1.170 211 N CA 0.218 53.253 53.050 -0.024 0.000 0.828 211 N CB -1.266 37.206 38.487 -0.026 0.000 1.034 211 N HN 0.138 8.463 8.380 -0.054 0.023 0.475 212 H N -1.296 117.724 119.070 -0.082 0.000 2.916 212 H HA 0.263 nan 4.556 nan 0.000 0.262 212 H C 0.091 175.261 175.328 -0.262 0.000 1.178 212 H CA -1.271 54.623 56.048 -0.257 0.000 1.090 212 H CB 1.023 30.609 29.762 -0.293 0.000 1.657 212 H HN -0.230 7.950 8.280 -0.021 0.087 0.601 213 M N 0.574 120.134 119.600 -0.065 0.000 2.117 213 M HA -0.402 nan 4.480 nan 0.000 0.262 213 M C 1.417 177.608 176.300 -0.181 0.000 1.065 213 M CA 3.174 58.377 55.300 -0.161 0.000 1.114 213 M CB -0.857 31.718 32.600 -0.042 0.000 1.361 213 M HN -0.907 7.369 8.290 -0.023 0.000 0.408 214 D N -1.502 118.884 120.400 -0.023 0.000 2.097 214 D HA -0.278 nan 4.640 nan 0.000 0.195 214 D C 1.954 178.251 176.300 -0.005 0.000 0.989 214 D CA 4.217 58.247 54.000 0.051 0.000 0.827 214 D CB -1.045 39.776 40.800 0.035 0.000 0.966 214 D HN 0.456 8.814 8.370 -0.019 0.000 0.456 215 Q N -2.262 117.465 119.800 -0.122 0.000 2.311 215 Q HA -0.111 nan 4.340 nan 0.000 0.203 215 Q C 2.454 178.448 176.000 -0.009 0.000 0.954 215 Q CA 2.697 58.434 55.803 -0.111 0.000 0.885 215 Q CB -1.163 27.386 28.738 -0.314 0.000 0.963 215 Q HN 0.249 8.410 8.270 -0.182 0.000 0.471 216 T N 4.259 118.745 114.554 -0.112 0.000 2.777 216 T HA -0.252 nan 4.350 nan 0.000 0.266 216 T C 2.047 176.738 174.700 -0.015 0.000 1.040 216 T CA 5.476 67.585 62.100 0.014 0.000 1.141 216 T CB -0.576 68.229 68.868 -0.105 0.000 0.868 216 T HN 0.515 8.605 8.240 -0.250 0.000 0.444 217 H N 2.017 121.115 119.070 0.047 0.000 2.387 217 H HA -0.156 nan 4.556 nan 0.000 0.299 217 H C 2.252 177.604 175.328 0.039 0.000 1.090 217 H CA 2.577 58.646 56.048 0.035 0.000 1.332 217 H CB -0.371 29.403 29.762 0.020 0.000 1.386 217 H HN -0.094 7.981 8.280 -0.207 0.081 0.516 218 L N -0.582 120.737 121.223 0.160 0.000 1.994 218 L HA -0.272 nan 4.340 nan 0.000 0.208 218 L C 2.346 179.272 176.870 0.093 0.000 1.071 218 L CA 2.946 57.852 54.840 0.111 0.000 0.745 218 L CB -0.294 41.823 42.059 0.097 0.000 0.892 218 L HN 0.191 8.507 8.230 0.142 0.000 0.431 219 Q N -0.540 119.336 119.800 0.126 0.000 2.124 219 Q HA -0.311 nan 4.340 nan 0.000 0.202 219 Q C 2.748 178.780 176.000 0.054 0.000 0.977 219 Q CA 3.174 59.036 55.803 0.099 0.000 0.850 219 Q CB 0.007 28.862 28.738 0.194 0.000 0.901 219 Q HN -0.083 8.180 8.270 0.167 0.107 0.429 220 L N -1.243 120.026 121.223 0.077 0.000 2.362 220 L HA -0.220 nan 4.340 nan 0.000 0.219 220 L C 1.497 178.390 176.870 0.039 0.000 1.134 220 L CA 1.992 56.865 54.840 0.056 0.000 0.807 220 L CB -0.171 41.935 42.059 0.079 0.000 0.927 220 L HN 0.119 8.411 8.230 0.103 0.000 0.447 221 S N -2.324 113.398 115.700 0.036 0.000 2.561 221 S HA -0.068 nan 4.470 nan 0.000 0.225 221 S C -0.293 174.302 174.600 -0.009 0.000 0.977 221 S CA 1.356 59.569 58.200 0.022 0.000 0.926 221 S CB 0.376 63.596 63.200 0.033 0.000 0.769 221 S HN -0.486 7.711 8.310 0.053 0.145 0.533 222 R N 0.660 121.116 120.500 -0.074 0.000 2.532 222 R HA 0.180 nan 4.340 nan 0.000 0.295 222 R C -1.040 175.193 176.300 -0.111 0.000 0.968 222 R CA -0.791 55.197 56.100 -0.186 0.000 0.916 222 R CB 1.598 31.543 30.300 -0.591 0.000 1.124 222 R HN -0.733 7.431 8.270 -0.066 0.066 0.463 223 E N 3.821 124.038 120.200 0.028 0.000 2.290 223 E HA 0.255 nan 4.350 nan 0.000 0.277 223 E C -1.529 175.160 176.600 0.147 0.000 1.035 223 E CA -2.704 53.753 56.400 0.095 0.000 0.873 223 E CB 0.382 30.158 29.700 0.126 0.000 1.029 223 E HN 0.155 8.590 8.360 0.125 0.000 0.419 224 P HA 0.104 nan 4.420 nan 0.000 0.269 224 P C -1.019 176.356 177.300 0.126 0.000 1.209 224 P CA 0.124 63.290 63.100 0.111 0.000 0.776 224 P CB 0.582 32.335 31.700 0.089 0.000 0.876 225 R N 0.908 121.482 120.500 0.124 0.000 2.902 225 R HA 0.444 nan 4.340 nan 0.000 0.258 225 R C -2.116 174.231 176.300 0.079 0.000 1.071 225 R CA -2.880 53.272 56.100 0.087 0.000 1.024 225 R CB -0.362 29.972 30.300 0.058 0.000 1.184 225 R HN -0.137 8.206 8.270 0.122 0.000 0.492 226 P HA -0.061 nan 4.420 nan 0.000 0.265 226 P C -0.786 176.568 177.300 0.090 0.000 1.187 226 P CA 0.125 63.266 63.100 0.069 0.000 0.766 226 P CB 0.252 31.983 31.700 0.052 0.000 0.820 227 L N 1.914 123.193 121.223 0.093 0.000 2.397 227 L HA 0.192 nan 4.340 nan 0.000 0.271 227 L C -1.017 175.922 176.870 0.115 0.000 1.148 227 L CA -1.667 53.237 54.840 0.107 0.000 0.825 227 L CB 0.007 42.120 42.059 0.090 0.000 1.117 227 L HN 0.283 8.563 8.230 0.083 0.000 0.456 228 P HA 0.150 nan 4.420 nan 0.000 0.274 228 P C -1.467 175.877 177.300 0.073 0.000 1.260 228 P CA -0.571 62.590 63.100 0.101 0.000 0.793 228 P CB 0.806 32.547 31.700 0.069 0.000 1.048 229 K N -1.547 118.864 120.400 0.018 0.000 2.318 229 K HA 0.433 nan 4.320 nan 0.000 0.249 229 K C -1.700 174.834 176.600 -0.110 0.000 0.942 229 K CA -1.544 54.745 56.287 0.004 0.000 0.808 229 K CB 2.769 35.280 32.500 0.019 0.000 1.189 229 K HN 0.498 8.642 8.250 0.002 0.107 0.428 230 L N 1.803 122.920 121.223 -0.177 0.000 2.322 230 L HA 0.730 nan 4.340 nan 0.000 0.279 230 L C -0.697 176.067 176.870 -0.177 0.000 1.036 230 L CA -0.574 54.059 54.840 -0.345 0.000 0.807 230 L CB 2.072 43.717 42.059 -0.690 0.000 1.226 230 L HN 0.141 8.317 8.230 -0.090 0.000 0.433 231 I N 6.948 127.428 120.570 -0.149 0.000 2.466 231 I HA 0.251 nan 4.170 nan 0.000 0.289 231 I C -1.599 174.469 176.117 -0.083 0.000 1.026 231 I CA -0.806 60.444 61.300 -0.083 0.000 1.078 231 I CB 3.842 41.796 38.000 -0.076 0.000 1.249 231 I HN 0.974 9.071 8.210 -0.188 0.000 0.429 232 I N 7.405 127.940 120.570 -0.058 0.000 2.330 232 I HA 0.042 nan 4.170 nan 0.000 0.286 232 I C -0.184 175.852 176.117 -0.135 0.000 1.025 232 I CA -0.245 60.981 61.300 -0.123 0.000 1.197 232 I CB 0.074 38.061 38.000 -0.022 0.000 1.358 232 I HN 0.243 8.439 8.210 -0.023 0.000 0.467 233 K N 7.178 127.466 120.400 -0.187 0.000 2.211 233 K HA -0.204 nan 4.320 nan 0.000 0.203 233 K C -0.267 176.248 176.600 -0.141 0.000 1.050 233 K CA 1.978 58.176 56.287 -0.148 0.000 0.945 233 K CB 0.424 32.831 32.500 -0.155 0.000 0.732 233 K HN 0.672 8.675 8.250 -0.247 0.099 0.451 234 R N -1.849 118.540 120.500 -0.185 0.000 2.744 234 R HA 0.145 nan 4.340 nan 0.000 0.279 234 R C -2.383 173.791 176.300 -0.210 0.000 0.977 234 R CA -0.899 55.094 56.100 -0.179 0.000 0.906 234 R CB 2.263 32.445 30.300 -0.197 0.000 1.197 234 R HN -0.484 7.607 8.270 -0.232 0.040 0.463 235 K N 5.338 125.631 120.400 -0.180 0.000 2.347 235 K HA 0.348 nan 4.320 nan 0.000 0.262 235 K C -2.086 174.356 176.600 -0.264 0.000 1.052 235 K CA -2.781 53.390 56.287 -0.194 0.000 0.946 235 K CB 0.931 33.371 32.500 -0.099 0.000 1.220 235 K HN 0.271 8.434 8.250 -0.145 0.000 0.450 236 P HA -0.044 nan 4.420 nan 0.000 0.271 236 P C -1.383 175.769 177.300 -0.247 0.000 1.233 236 P CA -0.306 62.545 63.100 -0.415 0.000 0.789 236 P CB 0.726 32.000 31.700 -0.710 0.000 0.951 237 E N -1.261 118.849 120.200 -0.150 0.000 2.489 237 E HA -0.086 nan 4.350 nan 0.000 0.193 237 E C -0.837 175.738 176.600 -0.042 0.000 1.057 237 E CA 0.505 56.859 56.400 -0.077 0.000 0.866 237 E CB -0.102 29.571 29.700 -0.044 0.000 0.916 237 E HN 0.481 8.757 8.360 -0.141 0.000 0.500 238 S N -3.840 111.829 115.700 -0.051 0.000 2.587 238 S HA 0.085 nan 4.470 nan 0.000 0.269 238 S C -0.744 173.842 174.600 -0.023 0.000 1.154 238 S CA -1.523 56.667 58.200 -0.017 0.000 0.824 238 S CB 2.722 65.971 63.200 0.082 0.000 1.118 238 S HN -0.991 7.238 8.310 -0.107 0.017 0.462 239 I N 0.948 121.447 120.570 -0.120 0.000 3.176 239 I HA -0.140 nan 4.170 nan 0.000 0.275 239 I C -0.365 175.679 176.117 -0.122 0.000 1.298 239 I CA 1.483 62.762 61.300 -0.035 0.000 1.445 239 I CB 0.056 37.876 38.000 -0.299 0.000 1.075 239 I HN 0.763 8.837 8.210 -0.227 0.000 0.482 240 F N -1.752 118.328 119.950 0.216 0.000 2.765 240 F HA -0.059 nan 4.527 nan 0.000 0.302 240 F C 0.235 176.136 175.800 0.168 0.000 1.111 240 F CA -0.313 57.796 58.000 0.182 0.000 1.359 240 F CB -0.349 38.721 39.000 0.117 0.000 1.097 240 F HN -0.567 7.576 8.300 -0.156 0.063 0.577 241 D N -2.527 118.014 120.400 0.235 0.000 2.398 241 D HA 0.177 nan 4.640 nan 0.000 0.210 241 D C -1.091 175.243 176.300 0.057 0.000 1.094 241 D CA 0.313 54.378 54.000 0.108 0.000 0.839 241 D CB 1.022 41.808 40.800 -0.024 0.000 0.963 241 D HN -0.396 7.910 8.370 0.187 0.177 0.506 242 Y N -0.377 119.974 120.300 0.085 0.000 2.330 242 Y HA -0.160 nan 4.550 nan 0.000 0.341 242 Y C -0.072 175.905 175.900 0.128 0.000 1.278 242 Y CA 1.557 59.693 58.100 0.060 0.000 1.453 242 Y CB 0.717 39.269 38.460 0.152 0.000 1.342 242 Y HN -0.832 7.778 8.280 0.550 0.000 0.590 243 R N -1.131 119.513 120.500 0.240 0.000 2.740 243 R HA 0.270 nan 4.340 nan 0.000 0.273 243 R C -0.206 176.253 176.300 0.264 0.000 0.998 243 R CA -1.966 54.282 56.100 0.246 0.000 0.900 243 R CB 3.446 33.835 30.300 0.150 0.000 1.223 243 R HN -0.105 8.439 8.270 0.127 -0.198 0.466 244 F N 3.799 123.846 119.950 0.162 0.000 2.115 244 F HA -0.457 nan 4.527 nan 0.000 0.300 244 F C 0.782 176.665 175.800 0.140 0.000 1.092 244 F CA 4.386 62.458 58.000 0.119 0.000 1.245 244 F CB 0.335 39.316 39.000 -0.031 0.000 0.995 244 F HN 0.748 9.304 8.300 0.426 0.000 0.481 245 E N -2.229 117.966 120.200 -0.010 0.000 2.463 245 E HA -0.317 nan 4.350 nan 0.000 0.201 245 E C 0.969 177.438 176.600 -0.218 0.000 1.045 245 E CA 2.682 59.016 56.400 -0.110 0.000 0.872 245 E CB -1.169 28.541 29.700 0.017 0.000 0.797 245 E HN 0.142 8.608 8.360 0.205 0.017 0.538 246 D N -1.510 118.697 120.400 -0.323 0.000 2.339 246 D HA 0.094 nan 4.640 nan 0.000 0.217 246 D C -0.708 175.195 176.300 -0.663 0.000 1.050 246 D CA 1.037 54.739 54.000 -0.497 0.000 0.856 246 D CB 0.463 40.892 40.800 -0.618 0.000 0.922 246 D HN 0.041 8.067 8.370 -0.278 0.177 0.518 247 F N -0.899 118.890 119.950 -0.269 0.000 2.495 247 F HA 0.442 nan 4.527 nan 0.000 0.327 247 F C -0.704 174.889 175.800 -0.345 0.000 1.103 247 F CA -0.884 56.934 58.000 -0.303 0.000 0.949 247 F CB 2.746 41.526 39.000 -0.367 0.000 1.142 247 F HN -0.695 7.362 8.300 -0.313 0.055 0.457 248 E N 1.522 121.647 120.200 -0.125 0.000 2.293 248 E HA 0.311 nan 4.350 nan 0.000 0.270 248 E C -1.966 174.520 176.600 -0.191 0.000 0.879 248 E CA -1.593 54.715 56.400 -0.154 0.000 0.756 248 E CB 3.991 33.620 29.700 -0.118 0.000 1.208 248 E HN 0.860 9.056 8.360 -0.107 0.100 0.428 249 I N 2.995 123.449 120.570 -0.194 0.000 2.493 249 I HA 0.634 nan 4.170 nan 0.000 0.298 249 I C -1.423 174.632 176.117 -0.102 0.000 0.998 249 I CA -1.885 59.279 61.300 -0.227 0.000 1.137 249 I CB 2.239 40.058 38.000 -0.303 0.000 1.310 249 I HN 0.191 8.311 8.210 -0.150 0.000 0.445 250 E N 7.239 127.400 120.200 -0.065 0.000 2.314 250 E HA 0.304 nan 4.350 nan 0.000 0.272 250 E C -0.402 176.214 176.600 0.027 0.000 0.884 250 E CA -1.076 55.316 56.400 -0.014 0.000 0.753 250 E CB 3.451 33.134 29.700 -0.028 0.000 1.213 250 E HN 0.567 8.874 8.360 -0.088 0.000 0.432 251 G N 4.736 113.563 108.800 0.045 0.000 2.143 251 G HA2 -0.372 nan 3.960 nan 0.000 0.248 251 G HA3 -0.372 nan 3.960 nan 0.000 0.248 251 G C -1.737 173.234 174.900 0.118 0.000 0.991 251 G CA 0.647 45.782 45.100 0.058 0.000 0.689 251 G HN 0.553 8.862 8.290 0.032 0.000 0.522 252 Y N 1.268 121.549 120.300 -0.032 0.000 2.585 252 Y HA -0.076 nan 4.550 nan 0.000 0.354 252 Y C -2.064 173.816 175.900 -0.033 0.000 1.024 252 Y CA -1.786 56.295 58.100 -0.032 0.000 1.321 252 Y CB -0.225 38.207 38.460 -0.048 0.000 1.151 252 Y HN -0.547 7.813 8.280 0.182 0.029 0.525 253 D N 8.114 128.397 120.400 -0.195 0.000 2.460 253 D HA 0.399 nan 4.640 nan 0.000 0.268 253 D C -2.241 173.835 176.300 -0.373 0.000 1.153 253 D CA -3.966 49.866 54.000 -0.281 0.000 0.929 253 D CB 1.363 42.080 40.800 -0.140 0.000 1.015 253 D HN -0.306 8.042 8.370 -0.035 0.000 0.502 254 P HA 0.374 nan 4.420 nan 0.000 0.280 254 P C -0.993 176.182 177.300 -0.208 0.000 1.272 254 P CA -1.078 61.785 63.100 -0.395 0.000 0.819 254 P CB 1.974 33.296 31.700 -0.631 0.000 1.122 255 H N -0.173 118.814 119.070 -0.138 0.000 2.597 255 H HA 0.136 nan 4.556 nan 0.000 0.370 255 H C -1.073 174.209 175.328 -0.077 0.000 1.281 255 H CA -0.146 55.855 56.048 -0.079 0.000 1.422 255 H CB 0.041 29.783 29.762 -0.035 0.000 1.524 255 H HN 0.526 8.904 8.280 0.163 0.000 0.607 256 P HA -0.077 nan 4.420 nan 0.000 0.272 256 P C -0.352 176.976 177.300 0.046 0.000 1.230 256 P CA -0.082 63.040 63.100 0.038 0.000 0.788 256 P CB 0.519 32.246 31.700 0.045 0.000 0.949 257 G N -0.178 108.644 108.800 0.037 0.000 2.664 257 G HA2 0.097 nan 3.960 nan 0.000 0.242 257 G HA3 0.097 nan 3.960 nan 0.000 0.242 257 G C -1.072 173.888 174.900 0.099 0.000 1.225 257 G CA -0.579 44.556 45.100 0.058 0.000 0.849 257 G HN 0.093 8.403 8.290 0.033 0.000 0.581 258 I N -0.167 120.488 120.570 0.142 0.000 2.500 258 I HA -0.008 nan 4.170 nan 0.000 0.286 258 I C -0.969 175.282 176.117 0.225 0.000 1.063 258 I CA -0.683 60.732 61.300 0.192 0.000 1.062 258 I CB 2.100 40.281 38.000 0.301 0.000 1.223 258 I HN 0.188 8.484 8.210 0.144 0.000 0.435 259 K N 7.181 127.668 120.400 0.145 0.000 2.218 259 K HA 0.049 nan 4.320 nan 0.000 0.276 259 K C -1.524 175.112 176.600 0.060 0.000 1.022 259 K CA -0.267 56.086 56.287 0.110 0.000 0.946 259 K CB 0.691 33.233 32.500 0.069 0.000 1.000 259 K HN 0.334 8.652 8.250 0.113 0.000 0.468 260 A N 4.736 127.579 122.820 0.038 0.000 2.540 260 A HA 0.260 nan 4.320 nan 0.000 0.297 260 A C -2.662 174.923 177.584 0.001 0.000 1.056 260 A CA -1.275 50.717 52.037 -0.075 0.000 0.700 260 A CB 1.087 19.848 19.000 -0.398 0.000 1.280 260 A HN 0.067 8.260 8.150 0.072 0.000 0.398 261 P HA 0.069 nan 4.420 nan 0.000 0.271 261 P C -1.123 176.255 177.300 0.130 0.000 1.216 261 P CA -0.118 63.025 63.100 0.071 0.000 0.776 261 P CB 0.641 32.369 31.700 0.046 0.000 0.881 262 V N 0.315 120.272 119.914 0.071 0.000 2.644 262 V HA 0.059 nan 4.120 nan 0.000 0.295 262 V C -0.074 176.010 176.094 -0.016 0.000 1.053 262 V CA -0.671 61.675 62.300 0.076 0.000 0.987 262 V CB 1.197 33.105 31.823 0.140 0.000 1.006 262 V HN 0.122 8.335 8.190 0.038 0.000 0.472 263 A N 5.188 127.921 122.820 -0.145 0.000 2.301 263 A HA 0.316 nan 4.320 nan 0.000 0.298 263 A C -0.736 176.873 177.584 0.041 0.000 1.185 263 A CA -0.242 51.667 52.037 -0.212 0.000 0.830 263 A CB 0.735 19.331 19.000 -0.673 0.000 1.112 263 A HN 0.005 8.059 8.150 -0.160 0.000 0.508 264 I N 0.000 120.609 120.570 0.064 0.000 2.984 264 I HA 0.000 nan 4.170 nan 0.000 0.288 264 I CA 0.000 61.388 61.300 0.147 0.000 1.566 264 I CB 0.000 37.938 38.000 -0.104 0.000 1.214 264 I HN 0.000 8.209 8.210 -0.002 0.000 0.494